Fe3Re10NiAs24
高熵材料 HEAMP-ID: mp-3315253 · 空间群: Pm (#6)
基础信息
化学式
Fe3Re10NiAs24
MP-ID
mp-3315253
元素数
4
位点数
38
密度
10.2522
g/cm³
体积
629.48
ų
晶胞参数 a
3.1683
Å
晶胞参数 b
12.6613
Å
晶胞参数 c
15.6921
Å
α 角
90.16
°
β 角
90.00
°
γ 角
90.00
°
空间群
Pm
点群
m
晶体系统
Monoclinic
Bravais 格子
mP
稳定性
Yes
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 |
|---|---|---|---|
| 11.28 | 7.8460 | 17.0 | (0,0,2) |
| 13.26 | 6.6775 | 36.3 | (0,1,-2) |
| 13.29 | 6.6612 | 35.4 | (0,1,2) |
| 13.99 | 6.3306 | 2.9 | (0,2,0) |
| 15.08 | 5.8765 | 51.9 | (0,2,-1) |
| 15.11 | 5.8653 | 50.7 | (0,2,1) |
| 18.33 | 4.8391 | 29.0 | (0,1,-3) |
| 18.37 | 4.8297 | 29.1 | (0,1,3) |
| 21.79 | 4.0784 | 29.7 | (0,3,-1) |
| 21.82 | 4.0728 | 29.4 | (0,3,1) |
| 22.67 | 3.9230 | 4.7 | (0,0,4) |
| 23.73 | 3.7502 | 2.3 | (0,1,-4) |
| 23.76 | 3.7444 | 2.1 | (0,1,4) |
| 23.91 | 3.7211 | 1.1 | (0,3,-2) |
| 26.70 | 3.3387 | 31.6 | (0,2,-4) |
| 26.77 | 3.3306 | 30.3 | (0,2,4) |
| 28.19 | 3.1653 | 1.1 | (0,4,0) |
| 28.79 | 3.1012 | 1.2 | (0,4,1) |
| 29.30 | 3.0482 | 3.3 | (0,1,-5) |
| 29.34 | 3.0443 | 3.8 | (0,1,5) |
| 30.42 | 2.9382 | 11.3 | (0,4,-2) |
| 30.48 | 2.9327 | 11.1 | (0,4,2) |
| 31.25 | 2.8624 | 23.6 | (1,1,-2) |
| 31.26 | 2.8611 | 22.6 | (1,1,2) |
能量属性
形成能/原子
-0.14340
eV/atom
能量/原子
-24.67785
eV/atom
凸包距离
0.0000
eV/atom
未修正能量
-24.6779
eV/atom
体积/原子
16.57
ų
c/a 比
4.9529
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
0.7377
μB
磁有序
FiM
磁性位点数
3
磁化强度/体积
0.001170
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
As · 0.632
元素家族
Metalloid-Nonmetal
溶质分数
0.368
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
0.9377
高熵判据（>1.0 视为高熵）
混合熵 ΔS
7.7962
J/mol·K
Ω 参数
10.2159
Ω > 1.1 利于固溶体形成
原子尺寸错配 δr
7.848%
δr < 6.6% 利于单相固溶
电负性差 Δχ
0.1431
越小混合越稳定
VEC
4.632
价电子浓度，影响相稳定性
混合焓 ΔH_mix
-1.364
kJ/mol 且负值为放热混合
熵归一化
0.6764
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-3315253
参考引用
The crystal structure and related material properties of Fe3Re10NiAs24 were obtained from the Materials Project database (MP-ID: mp-3315253, 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_Fe3Re10NiAs24
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.16828033
_cell_length_b 12.66131718
_cell_length_c 15.69212169
_cell_angle_alpha 90.15646178
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Fe3Re10NiAs24
_chemical_formula_sum 'Fe3 Re10 Ni1 As24'
_cell_volume 629.48087227
_cell_formula_units_Z 1
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
Fe Fe0 1 0.00000000 0.37265870 0.84645039 1.0
Fe Fe1 1 0.00000000 0.62818251 0.15304332 1.0
Fe Fe2 1 0.50000000 0.87312972 0.65392579 1.0
Re Re3 1 0.00000000 0.18358566 0.60259565 1.0
Re Re4 1 0.00000000 0.81444668 0.39622494 1.0
Re Re5 1 0.50000000 0.68593613 0.89548029 1.0
Re Re6 1 0.50000000 0.31470793 0.10358289 1.0
Re Re7 1 0.00000000 0.58436181 0.76119637 1.0
Re Re8 1 0.00000000 0.41521203 0.23841274 1.0
Re Re9 1 0.50000000 0.08365457 0.73983891 1.0
Re Re10 1 0.50000000 0.91805597 0.26229920 1.0
Re Re11 1 0.00000000 0.00034730 0.00092654 1.0
Re Re12 1 0.50000000 0.49898713 0.49983023 1.0
Ni Ni13 1 0.50000000 0.12946991 0.34773847 1.0
As As14 1 0.00000000 0.59542701 0.59611224 1.0
As As15 1 0.00000000 0.40407363 0.40329501 1.0
As As16 1 0.50000000 0.09498336 0.90374357 1.0
As As17 1 0.50000000 0.90416858 0.09717697 1.0
As As18 1 0.00000000 0.93096000 0.75860997 1.0
As As19 1 0.00000000 0.06778989 0.24000573 1.0
As As20 1 0.50000000 0.43079732 0.74118638 1.0
As As21 1 0.50000000 0.56928673 0.25860342 1.0
As As22 1 0.00000000 0.77197749 0.24220138 1.0
As As23 1 0.00000000 0.22873363 0.75766837 1.0
As As24 1 0.50000000 0.27109013 0.25726464 1.0
As As25 1 0.50000000 0.72930790 0.74084272 1.0
As As26 1 0.00000000 0.84682516 0.90418504 1.0
As As27 1 0.00000000 0.15485349 0.09398945 1.0
As As28 1 0.50000000 0.34504419 0.59516969 1.0
As As29 1 0.50000000 0.65427452 0.40528626 1.0
As As30 1 0.00000000 0.53602997 0.91894369 1.0
As As31 1 0.00000000 0.46492642 0.08068427 1.0
As As32 1 0.50000000 0.03221530 0.58024799 1.0
As As33 1 0.50000000 0.96479021 0.42239757 1.0
As As34 1 0.00000000 0.79209351 0.56018966 1.0
As As35 1 0.00000000 0.20750602 0.44164327 1.0
As As36 1 0.50000000 0.29116029 0.93985281 1.0
As As37 1 0.50000000 0.70895021 0.05915516 1.0
