Np3Se3O13
高熵材料 HEAMP-ID: mp-680712 · 空间群: Pbca (#61)
基础信息
化学式
Np3Se3O13
MP-ID
mp-680712
元素数
3
位点数
152
密度
6.5034
g/cm³
体积
2,361.08
ų
晶胞参数 a
10.7856
Å
晶胞参数 b
12.1428
Å
晶胞参数 c
18.0281
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°
空间群
Pbca
点群
mmm
晶体系统
Orthorhombic
Bravais 格子
oP
稳定性
No
堆积分数
-
X 射线衍射
衍射图谱
横轴为 2θ (°)，纵轴为相对强度，Cu Kα ， λ=1.5418 Å
衍射峰（Top 24）
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 12.02 | 7.3611 | 3.7 | (1,1,1) |
| 12.80 | 6.9166 | 10.6 | (1,0,2) |
| 14.59 | 6.0714 | 3.9 | (0,2,0) |
| 14.74 | 6.0100 | 27.2 | (1,1,2) |
| 15.40 | 5.7539 | 5.0 | (0,2,1) |
| 16.44 | 5.3928 | 4.7 | (2,0,0) |
| 17.47 | 5.0766 | 13.6 | (1,2,1) |
| 17.61 | 5.0356 | 1.3 | (0,2,2) |
| 19.18 | 4.6278 | 7.1 | (2,0,2) |
| 20.54 | 4.3244 | 2.1 | (2,1,2) |
| 20.80 | 4.2710 | 5.4 | (0,2,3) |
| 21.37 | 4.1585 | 5.3 | (1,0,4) |
| 22.05 | 4.0319 | 2.6 | (2,2,0) |
| 23.34 | 3.8108 | 2.5 | (2,1,3) |
| 24.00 | 3.7085 | 3.1 | (1,3,1) |
| 24.18 | 3.6805 | 33.3 | (2,2,2) |
| 25.76 | 3.4583 | 3.3 | (2,0,4) |
| 25.97 | 3.4309 | 1.6 | (1,2,4) |
| 26.62 | 3.3482 | 100.0 | (2,2,3) |
| 26.70 | 3.3394 | 1.7 | (3,0,2) |
| 27.09 | 3.2916 | 7.4 | (1,1,5) |
| 27.71 | 3.2198 | 4.4 | (3,1,2) |
| 27.83 | 3.2054 | 4.2 | (1,3,3) |
| 28.80 | 3.1001 | 1.6 | (0,2,5) |
能量属性
形成能/原子
-2.37564
eV/atom
能量/原子
-8.35746
eV/atom
凸包距离
0.0581
eV/atom
未修正能量
-7.8874
eV/atom
体积/原子
15.53
ų
c/a 比
1.6715
电子属性
金属性
金属
带隙
0
eV
直接带隙
No
CBM
N/A
eV
磁性属性
磁性
Yes
总磁矩
56.1373
μB
磁有序
FM
磁性位点数
24
磁化强度/体积
0.023780
μB/ų
弹性属性
弹性数据暂不开放
特征分析
元素组成（原子分数）
组成信息
主元 / 基质元素
O · 0.684
元素家族
Metalloid-Nonmetal
溶质分数
0.316
间隙分数
0.000
综合指标雷达（归一化）
元素类别占比
混合熵 ΔS/R
0.8425
高熵判据（>1.0 视为高熵）
混合熵 ΔS
7.0049
J/mol·K
Ω 参数
0.0000
Ω > 1.1 利于固溶体形成
原子尺寸错配 δr
49.465%
δr < 6.6% 利于单相固溶
电负性差 Δχ
0.7670
越小混合越稳定
VEC
4.000
价电子浓度，影响相稳定性
混合焓 ΔH_mix
0.000
kJ/mol 且负值为放热混合
熵归一化
0.7669
固溶体倾向
0
相趋势
IM
关联任务
关联的计算任务 ID（1 个）
引用参考
Materials Project 官方页面
https://materialsproject.org/materials/mp-680712
参考引用
The crystal structure and related material properties of Np3Se3O13 were obtained from the Materials Project database (MP-ID: mp-680712, database version v2026.04.13).
文献引用
Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0
晶体结构 3D 渲染
加载 3D 结构...
样式: Ball & Stick
|
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原始 CIF 数据
# generated using pymatgen
data_Np3Se3O13
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.78558700
_cell_length_b 12.14274900
_cell_length_c 18.02809400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Np3Se3O13
_chemical_formula_sum 'Np24 Se24 O104'
_cell_volume 2361.07954144
_cell_formula_units_Z 8
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Np Np0 1 0.75089800 0.58737200 0.57770400 1.0
Np Np1 1 0.98987100 0.42894600 0.26118500 1.0
Np Np2 1 0.01012900 0.57105400 0.73881500 1.0
Np Np3 1 0.99386700 0.16389900 0.40136800 1.0
Np Np4 1 0.74910200 0.41262800 0.07770400 1.0
Np Np5 1 0.24910200 0.41262800 0.42229600 1.0
Np Np6 1 0.48987100 0.42894600 0.23881500 1.0
Np Np7 1 0.51012900 0.57105400 0.76118500 1.0
Np Np8 1 0.49386700 0.16389900 0.09863200 1.0
Np Np9 1 0.00613300 0.83610100 0.59863200 1.0
Np Np10 1 0.25089800 0.58737200 0.92229600 1.0
Np Np11 1 0.25089800 0.91262800 0.42229600 1.0
Np Np12 1 0.98987100 0.07105400 0.76118500 1.0
Np Np13 1 0.01012900 0.92894600 0.23881500 1.0
Np Np14 1 0.99386700 0.33610100 0.90136800 1.0
Np Np15 1 0.48987100 0.07105400 0.73881500 1.0
Np Np16 1 0.50613300 0.83610100 0.90136800 1.0
Np Np17 1 0.49386700 0.33610100 0.59863200 1.0
Np Np18 1 0.75089800 0.91262800 0.07770400 1.0
Np Np19 1 0.51012900 0.92894600 0.26118500 1.0
Np Np20 1 0.24910200 0.08737200 0.92229600 1.0
Np Np21 1 0.74910200 0.08737200 0.57770400 1.0
Np Np22 1 0.50613300 0.66389900 0.40136800 1.0
Np Np23 1 0.00613300 0.66389900 0.09863200 1.0
Se Se24 1 0.52675800 0.66022700 0.05344400 1.0
Se Se25 1 0.27544700 0.96239200 0.10689100 1.0
Se Se26 1 0.97324200 0.16022700 0.05344400 1.0
Se Se27 1 0.77544700 0.53760800 0.89310900 1.0
Se Se28 1 0.77544700 0.96239200 0.39310900 1.0
Se Se29 1 0.20430600 0.30300600 0.76749700 1.0
Se Se30 1 0.70430600 0.19699400 0.23250300 1.0
Se Se31 1 0.47324200 0.33977300 0.94655600 1.0
Se Se32 1 0.22455300 0.46239200 0.10689100 1.0
Se Se33 1 0.29569400 0.69699400 0.26749700 1.0
Se Se34 1 0.02675800 0.83977300 0.94655600 1.0
Se Se35 1 0.52675800 0.83977300 0.55344400 1.0
Se Se36 1 0.47324200 0.16022700 0.44655600 1.0
Se Se37 1 0.79569400 0.80300600 0.73250300 1.0
Se Se38 1 0.29569400 0.80300600 0.76749700 1.0
Se Se39 1 0.70430600 0.30300600 0.73250300 1.0
Se Se40 1 0.97324200 0.33977300 0.55344400 1.0
Se Se41 1 0.22455300 0.03760800 0.60689100 1.0
Se Se42 1 0.27544700 0.53760800 0.60689100 1.0
Se Se43 1 0.02675800 0.66022700 0.44655600 1.0
Se Se44 1 0.72455300 0.46239200 0.39310900 1.0
Se Se45 1 0.79569400 0.69699400 0.23250300 1.0
Se Se46 1 0.20430600 0.19699400 0.26749700 1.0
Se Se47 1 0.72455300 0.03760800 0.89310900 1.0
O O48 1 0.29373200 0.07898300 0.05068700 1.0
O O49 1 0.18905000 0.25325600 0.85997000 1.0
O O50 1 0.63453100 0.20322200 0.78385000 1.0
O O51 1 0.13453100 0.29677800 0.21615000 1.0
O O52 1 0.89381300 0.48843400 0.83458500 1.0
O O53 1 0.91435500 0.22435900 0.84507400 1.0
O O54 1 0.90495600 0.55069700 0.05811000 1.0
O O55 1 0.58564500 0.72435900 0.84507400 1.0
O O56 1 0.10618700 0.51156600 0.16541500 1.0
O O57 1 0.36556700 0.43378900 0.97552700 1.0
O O58 1 0.58564500 0.77564100 0.34507400 1.0
O O59 1 0.14756500 0.00371300 0.15436700 1.0
O O60 1 0.37311600 0.11777900 0.81165000 1.0
O O61 1 0.40152700 0.28565900 0.46806800 1.0
O O62 1 0.07469500 0.17329900 0.97672100 1.0
O O63 1 0.92141200 0.89124600 0.71813000 1.0
O O64 1 0.85243500 0.50371300 0.34563300 1.0
O O65 1 0.79373200 0.42101700 0.94931300 1.0
O O66 1 0.36556700 0.06621100 0.47552700 1.0
O O67 1 0.59847300 0.71434100 0.53193200 1.0
O O68 1 0.88424700 0.97709200 0.17021300 1.0
O O69 1 0.36546900 0.79677800 0.21615000 1.0
O O70 1 0.40495600 0.94930300 0.94189000 1.0
O O71 1 0.64756500 0.00371300 0.34563300 1.0
O O72 1 0.57469500 0.32670100 0.02327900 1.0
O O73 1 0.14756500 0.49628700 0.65436700 1.0
O O74 1 0.09504400 0.44930300 0.94189000 1.0
O O75 1 0.90495600 0.94930300 0.55811000 1.0
O O76 1 0.10618700 0.98843400 0.66541500 1.0
O O77 1 0.29373200 0.42101700 0.55068700 1.0
O O78 1 0.20626800 0.57898300 0.05068700 1.0
O O79 1 0.62688400 0.61777900 0.68835000 1.0
O O80 1 0.20626800 0.92101700 0.55068700 1.0
O O81 1 0.39381300 0.01156600 0.16541500 1.0
O O82 1 0.57858800 0.39124600 0.71813000 1.0
O O83 1 0.59847300 0.78565900 0.03193200 1.0
O O84 1 0.09847300 0.71434100 0.96806800 1.0
O O85 1 0.38424700 0.97709200 0.32978700 1.0
O O86 1 0.70626800 0.92101700 0.94931300 1.0
O O87 1 0.63443300 0.56621100 0.02447300 1.0
O O88 1 0.81095000 0.74674400 0.14003000 1.0
O O89 1 0.35243500 0.99628700 0.65436700 1.0
O O90 1 0.87311600 0.38222100 0.18835000 1.0
O O91 1 0.57858800 0.10875400 0.21813000 1.0
O O92 1 0.40495600 0.55069700 0.44189000 1.0
O O93 1 0.92141200 0.60875400 0.21813000 1.0
O O94 1 0.13443300 0.93378900 0.97552700 1.0
O O95 1 0.13443300 0.56621100 0.47552700 1.0
O O96 1 0.81095000 0.75325600 0.64003000 1.0
O O97 1 0.57469500 0.17329900 0.52327900 1.0
O O98 1 0.31095000 0.74674400 0.35997000 1.0
O O99 1 0.38424700 0.52290800 0.82978700 1.0
O O100 1 0.60618700 0.98843400 0.83458500 1.0
O O101 1 0.18905000 0.24674400 0.35997000 1.0
O O102 1 0.42530500 0.67329900 0.97672100 1.0
O O103 1 0.90152700 0.21434100 0.53193200 1.0
O O104 1 0.86556700 0.43378900 0.52447300 1.0
O O105 1 0.36546900 0.70322200 0.71615000 1.0
O O106 1 0.09504400 0.05069700 0.44189000 1.0
O O107 1 0.87311600 0.11777900 0.68835000 1.0
O O108 1 0.92530500 0.82670100 0.02327900 1.0
O O109 1 0.64756500 0.49628700 0.84563300 1.0
O O110 1 0.11575300 0.47709200 0.32978700 1.0
O O111 1 0.59504400 0.44930300 0.55811000 1.0
O O112 1 0.63443300 0.93378900 0.52447300 1.0
O O113 1 0.41435500 0.27564100 0.15492600 1.0
O O114 1 0.89381300 0.01156600 0.33458500 1.0
O O115 1 0.13453100 0.20322200 0.71615000 1.0
O O116 1 0.12688400 0.88222100 0.31165000 1.0
O O117 1 0.42530500 0.82670100 0.47672100 1.0
O O118 1 0.92530500 0.67329900 0.52327900 1.0
O O119 1 0.59504400 0.05069700 0.05811000 1.0
O O120 1 0.63453100 0.29677800 0.28385000 1.0
O O121 1 0.35243500 0.50371300 0.15436700 1.0
O O122 1 0.31095000 0.75325600 0.85997000 1.0
O O123 1 0.12688400 0.61777900 0.81165000 1.0
O O124 1 0.42141200 0.89124600 0.78187000 1.0
O O125 1 0.40152700 0.21434100 0.96806800 1.0
O O126 1 0.62688400 0.88222100 0.18835000 1.0
O O127 1 0.90152700 0.28565900 0.03193200 1.0
O O128 1 0.07858800 0.10875400 0.28187000 1.0
O O129 1 0.08564500 0.77564100 0.15492600 1.0
O O130 1 0.60618700 0.51156600 0.33458500 1.0
O O131 1 0.68905000 0.25325600 0.64003000 1.0
O O132 1 0.37311600 0.38222100 0.31165000 1.0
O O133 1 0.79373200 0.07898300 0.44931300 1.0
O O134 1 0.42141200 0.60875400 0.28187000 1.0
O O135 1 0.70626800 0.57898300 0.44931300 1.0
O O136 1 0.61575300 0.47709200 0.17021300 1.0
O O137 1 0.08564500 0.72435900 0.65492600 1.0
O O138 1 0.07469500 0.32670100 0.47672100 1.0
O O139 1 0.39381300 0.48843400 0.66541500 1.0
O O140 1 0.07858800 0.39124600 0.78187000 1.0
O O141 1 0.88424700 0.52290800 0.67021300 1.0
O O142 1 0.86556700 0.06621100 0.02447300 1.0
O O143 1 0.85243500 0.99628700 0.84563300 1.0
O O144 1 0.09847300 0.78565900 0.46806800 1.0
O O145 1 0.11575300 0.02290800 0.82978700 1.0
O O146 1 0.68905000 0.24674400 0.14003000 1.0
O O147 1 0.91435500 0.27564100 0.34507400 1.0
O O148 1 0.86546900 0.79677800 0.28385000 1.0
O O149 1 0.61575300 0.02290800 0.67021300 1.0
O O150 1 0.86546900 0.70322200 0.78385000 1.0
O O151 1 0.41435500 0.22435900 0.65492600 1.0
