Sr8Nd2Fe5(MoO6)5
高熵材料 HEAMP-ID: mp-695057 · 空间群: P2_1/c (#14)
基础信息
化学式
Sr8Nd2Fe5(MoO6)5
MP-ID
mp-695057
元素数
5
位点数
100
密度
5.7421
g/cm³
体积
1,288.82
ų
晶胞参数 a
5.6607
Å
晶胞参数 b
5.6971
Å
晶胞参数 c
40.3539
Å
α 角
82.02
°
β 角
90.00
°
γ 角
90.00
°
空间群
P2_1/c
点群
2/m
晶体系统
Monoclinic
Bravais 格子
mP
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 |
|---|---|---|---|
| 8.85 | 9.9909 | 3.7 | (0,0,4) |
| 13.29 | 6.6606 | 1.6 | (0,0,6) |
| 15.81 | 5.6048 | 1.2 | (1,0,1) |
| 16.91 | 5.2428 | 1.4 | (0,1,-2) |
| 16.94 | 5.2336 | 1.1 | (0,1,4) |
| 17.02 | 5.2099 | 2.0 | (1,0,3) |
| 19.11 | 4.6446 | 1.4 | (0,1,-4) |
| 19.15 | 4.6339 | 4.3 | (0,1,6) |
| 19.21 | 4.6195 | 5.1 | (1,0,5) |
| 22.11 | 4.0197 | 1.0 | (1,0,7) |
| 31.40 | 2.8486 | 46.4 | (0,2,2) |
| 31.56 | 2.8351 | 100.0 | (1,1,-9) |
| 31.61 | 2.8304 | 48.2 | (2,0,0) |
| 31.61 | 2.8302 | 98.3 | (1,1,11) |
| 37.05 | 2.4262 | 4.2 | (1,2,-3) |
| 37.20 | 2.4170 | 2.1 | (2,1,-4) |
| 37.29 | 2.4111 | 2.0 | (0,1,16) |
| 38.78 | 2.3223 | 3.6 | (0,2,-8) |
| 38.87 | 2.3169 | 3.7 | (0,2,12) |
| 39.00 | 2.3098 | 8.5 | (2,0,10) |
| 45.16 | 2.0078 | 63.3 | (2,2,2) |
| 45.39 | 1.9982 | 29.9 | (0,0,20) |
| 49.59 | 1.8381 | 1.6 | (1,2,17) |
| 49.61 | 1.8374 | 1.2 | (2,1,-14) |
能量属性
形成能/原子
-2.58502
eV/atom
能量/原子
-7.94688
eV/atom
凸包距离
0.0119
eV/atom
未修正能量
-6.9889
eV/atom
体积/原子
12.89
ų
c/a 比
7.1288
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
60.0330
μB
磁有序
FM
磁性位点数
20
磁化强度/体积
0.046580
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 · 0.600
元素家族
Metalloid-Nonmetal
溶质分数
0.400
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
1.1890
高熵判据（>1.0 视为高熵）
混合熵 ΔS
9.8852
J/mol·K
Ω 参数
152.2445
Ω > 1.1 利于固溶体形成
原子尺寸错配 δr
54.331%
δr < 6.6% 利于单相固溶
电负性差 Δχ
1.0096
越小混合越稳定
VEC
4.240
价电子浓度，影响相稳定性
混合焓 ΔH_mix
-0.047
kJ/mol 且负值为放热混合
熵归一化
0.7388
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-695057
参考引用
The crystal structure and related material properties of Sr8Nd2Fe5(MoO6)5 were obtained from the Materials Project database (MP-ID: mp-695057, 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_Sr8Nd2Fe5(MoO6)5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.66071900
_cell_length_b 5.69713200
_cell_length_c 40.35394163
_cell_angle_alpha 82.02419611
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr8Nd2Fe5(MoO6)5
_chemical_formula_sum 'Sr16 Nd4 Fe10 Mo10 O60'
_cell_volume 1288.82025229
_cell_formula_units_Z 2
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
Sr Sr0 1 0.48241400 0.76033300 0.74895500 1.0
Sr Sr1 1 0.48751900 0.56125900 0.95099700 1.0
Sr Sr2 1 0.48464200 0.35183900 0.14929600 1.0
Sr Sr3 1 0.49250500 0.95251700 0.54887800 1.0
Sr Sr4 1 0.00749500 0.95251700 0.04887800 1.0
Sr Sr5 1 0.01758600 0.76033300 0.24895500 1.0
Sr Sr6 1 0.01248100 0.56125900 0.45099700 1.0
Sr Sr7 1 0.01535800 0.35183900 0.64929600 1.0
Sr Sr8 1 0.99250500 0.04748300 0.95112200 1.0
Sr Sr9 1 0.98241400 0.23966700 0.75104500 1.0
Sr Sr10 1 0.98464200 0.64816100 0.35070400 1.0
Sr Sr11 1 0.98751900 0.43874100 0.54900300 1.0
Sr Sr12 1 0.51535800 0.64816100 0.85070400 1.0
Sr Sr13 1 0.50749500 0.04748300 0.45112200 1.0
Sr Sr14 1 0.51758600 0.23966700 0.25104500 1.0
Sr Sr15 1 0.51248100 0.43874100 0.04900300 1.0
Nd Nd16 1 0.47900400 0.16057200 0.35136300 1.0
Nd Nd17 1 0.02099600 0.16057200 0.85136300 1.0
Nd Nd18 1 0.97900400 0.83942800 0.14863700 1.0
Nd Nd19 1 0.52099600 0.83942800 0.64863700 1.0
Fe Fe20 1 0.50065700 0.39525700 0.59963400 1.0
Fe Fe21 1 0.99996600 0.79944700 0.70008900 1.0
Fe Fe22 1 0.00065700 0.60474300 0.90036600 1.0
Fe Fe23 1 0.00003400 0.20055300 0.29991100 1.0
Fe Fe24 1 0.99934300 0.39525700 0.09963400 1.0
Fe Fe25 1 0.00000000 0.00000000 0.50000000 1.0
Fe Fe26 1 0.49996600 0.20055300 0.79991100 1.0
Fe Fe27 1 0.49934300 0.60474300 0.40036600 1.0
Fe Fe28 1 0.50003400 0.79944700 0.20008900 1.0
Fe Fe29 1 0.50000000 0.00000000 0.00000000 1.0
Mo Mo30 1 0.49843000 0.29953100 0.69955500 1.0
Mo Mo31 1 0.50199100 0.10180500 0.89997300 1.0
Mo Mo32 1 0.49800900 0.89819500 0.10002700 1.0
Mo Mo33 1 0.50157000 0.70046900 0.30044500 1.0
Mo Mo34 1 0.50000000 0.50000000 0.50000000 1.0
Mo Mo35 1 0.99843000 0.70046900 0.80044500 1.0
Mo Mo36 1 0.00000000 0.50000000 0.00000000 1.0
Mo Mo37 1 0.00157000 0.29953100 0.19955500 1.0
Mo Mo38 1 0.00199100 0.89819500 0.60002700 1.0
Mo Mo39 1 0.99800900 0.10180500 0.39997300 1.0
O O40 1 0.50556900 0.31847400 0.74990700 1.0
O O41 1 0.50197600 0.12410800 0.94628000 1.0
O O42 1 0.51068800 0.90932800 0.14872600 1.0
O O43 1 0.50708600 0.74171700 0.34995200 1.0
O O44 1 0.50654400 0.50987100 0.55070600 1.0
O O45 1 0.23437500 0.86405400 0.90546700 1.0
O O46 1 0.24717900 0.45289000 0.30954300 1.0
O O47 1 0.22715600 0.65874600 0.10936000 1.0
O O48 1 0.23255000 0.06924600 0.70631500 1.0
O O49 1 0.25029000 0.26863100 0.50599600 1.0
O O50 1 0.23507300 0.97824200 0.79418300 1.0
O O51 1 0.24616500 0.36833900 0.39037000 1.0
O O52 1 0.23905200 0.76802100 0.99387300 1.0
O O53 1 0.22800300 0.59365500 0.19013700 1.0
O O54 1 0.23647300 0.16630500 0.59369400 1.0
O O55 1 0.27199700 0.59365500 0.69013700 1.0
O O56 1 0.25383500 0.36833900 0.89037000 1.0
O O57 1 0.26352700 0.16630500 0.09369400 1.0
O O58 1 0.26492700 0.97824200 0.29418300 1.0
O O59 1 0.26094800 0.76802100 0.49387300 1.0
O O60 1 0.24971000 0.26863100 0.00599600 1.0
O O61 1 0.25282100 0.45289000 0.80954300 1.0
O O62 1 0.26562500 0.86405400 0.40546700 1.0
O O63 1 0.26745000 0.06924600 0.20631500 1.0
O O64 1 0.27284400 0.65874600 0.60936000 1.0
O O65 1 0.98931200 0.90932800 0.64872600 1.0
O O66 1 0.99443100 0.31847400 0.24990700 1.0
O O67 1 0.99291400 0.74171700 0.84995200 1.0
O O68 1 0.99345600 0.50987100 0.05070600 1.0
O O69 1 0.99802400 0.12410800 0.44628000 1.0
O O70 1 0.00708600 0.25828300 0.15004800 1.0
O O71 1 0.00654400 0.49012900 0.94929400 1.0
O O72 1 0.01068800 0.09067200 0.35127400 1.0
O O73 1 0.00197600 0.87589200 0.55372000 1.0
O O74 1 0.00556900 0.68152600 0.75009300 1.0
O O75 1 0.73255000 0.93075400 0.79368500 1.0
O O76 1 0.72715600 0.34125400 0.39064000 1.0
O O77 1 0.74717900 0.54711000 0.19045700 1.0
O O78 1 0.75029000 0.73136900 0.99400400 1.0
O O79 1 0.73437500 0.13594600 0.59453300 1.0
O O80 1 0.73647300 0.83369500 0.90630600 1.0
O O81 1 0.72800300 0.40634500 0.30986300 1.0
O O82 1 0.74616500 0.63166100 0.10963000 1.0
O O83 1 0.73507300 0.02175800 0.70581700 1.0
O O84 1 0.73905200 0.23197900 0.50612700 1.0
O O85 1 0.77199700 0.40634500 0.80986300 1.0
O O86 1 0.76352700 0.83369500 0.40630600 1.0
O O87 1 0.76492700 0.02175800 0.20581700 1.0
O O88 1 0.76094800 0.23197900 0.00612700 1.0
O O89 1 0.75383500 0.63166100 0.60963000 1.0
O O90 1 0.77284400 0.34125400 0.89064000 1.0
O O91 1 0.75282100 0.54711000 0.69045700 1.0
O O92 1 0.76745000 0.93075400 0.29368500 1.0
O O93 1 0.76562500 0.13594600 0.09453300 1.0
O O94 1 0.74971000 0.73136900 0.49400400 1.0
O O95 1 0.49802400 0.87589200 0.05372000 1.0
O O96 1 0.48931200 0.09067200 0.85127400 1.0
O O97 1 0.49345600 0.49012900 0.44929400 1.0
O O98 1 0.49443100 0.68152600 0.25009300 1.0
O O99 1 0.49291400 0.25828300 0.65004800 1.0
