基础信息
化学式
Sr4As7Rh8
MP-ID
mp-3322599
元素数
3
位点数
38
密度
7.6174
g/cm³
体积
740.38
ų
晶胞参数 a
4.1549
Å
晶胞参数 b
13.1768
Å
晶胞参数 c
13.6747
Å
α 角
81.47
°
β 角
90.00
°
γ 角
90.00
°
空间群
P2_1/m
点群
2/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 |
|---|---|---|---|
| 6.54 | 13.5233 | 7.6 | (0,0,1) |
| 6.78 | 13.0309 | 3.0 | (0,1,0) |
| 10.10 | 8.7566 | 1.3 | (0,1,-1) |
| 13.09 | 6.7617 | 11.8 | (0,0,2) |
| 13.59 | 6.5154 | 18.1 | (0,2,0) |
| 14.19 | 6.2431 | 4.1 | (0,2,1) |
| 15.64 | 5.6678 | 2.5 | (0,1,-2) |
| 15.95 | 5.5562 | 10.0 | (0,2,-1) |
| 17.44 | 5.0838 | 2.3 | (0,2,2) |
| 19.86 | 4.4700 | 20.7 | (0,1,3) |
| 20.28 | 4.3783 | 2.9 | (0,2,-2) |
| 20.45 | 4.3436 | 13.5 | (0,3,0) |
| 20.53 | 4.3267 | 3.8 | (0,3,1) |
| 22.25 | 3.9948 | 1.3 | (0,2,3) |
| 22.38 | 3.9717 | 2.2 | (1,0,1) |
| 23.13 | 3.8462 | 7.1 | (1,1,1) |
| 23.70 | 3.7538 | 1.3 | (1,1,-1) |
| 25.65 | 3.4737 | 1.6 | (0,2,-3) |
| 25.76 | 3.4589 | 1.9 | (1,2,1) |
| 26.60 | 3.3510 | 2.6 | (1,1,-2) |
| 26.79 | 3.3274 | 1.4 | (1,2,-1) |
| 27.73 | 3.2171 | 5.1 | (1,2,2) |
| 28.24 | 3.1605 | 1.7 | (0,1,-4) |
| 29.23 | 3.0551 | 21.8 | (1,0,3) |
能量属性
形成能/原子
-0.89037
eV/atom
能量/原子
-19.66012
eV/atom
凸包距离
0.0000
eV/atom
未修正能量
-19.6601
eV/atom
体积/原子
19.48
ų
c/a 比
3.2912
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
No
总磁矩
0.0037
μB
磁有序
NM
磁性位点数
0
磁化强度/体积
0.000010
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
Rh · 0.421
元素家族
4d-TM
溶质分数
0.579
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
1.0601
高熵判据（>1.0 视为高熵）
混合熵 ΔS
8.8138
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
22.472%
δr < 6.6% 利于单相固溶
电负性差 Δχ
0.5251
越小混合越稳定
VEC
5.316
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
0.9650
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-3322599
参考引用
The crystal structure and related material properties of Sr4As7Rh8 were obtained from the Materials Project database (MP-ID: mp-3322599, 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_Sr4As7Rh8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.15490459
_cell_length_b 13.17674759
_cell_length_c 13.67474392
_cell_angle_alpha 81.46606619
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr4As7Rh8
_chemical_formula_sum 'Sr8 As14 Rh16'
_cell_volume 740.37751937
_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 0.25000000 0.10211744 0.79422547 1.0
Sr Sr1 1 0.75000000 0.89788256 0.20577453 1.0
Sr Sr2 1 0.25000000 0.28481625 0.10579820 1.0
Sr Sr3 1 0.75000000 0.71518375 0.89420180 1.0
Sr Sr4 1 0.25000000 0.51358990 0.29078499 1.0
Sr Sr5 1 0.75000000 0.48641010 0.70921501 1.0
Sr Sr6 1 0.25000000 0.21322589 0.43597726 1.0
Sr Sr7 1 0.75000000 0.78677411 0.56402274 1.0
As As8 1 0.25000000 0.05641815 0.09807258 1.0
As As9 1 0.75000000 0.94358185 0.90192742 1.0
As As10 1 0.25000000 0.31231011 0.68657349 1.0
As As11 1 0.75000000 0.68768989 0.31342651 1.0
As As12 1 0.25000000 0.60806432 0.55995188 1.0
As As13 1 0.75000000 0.39193568 0.44004812 1.0
As As14 1 0.25000000 0.84906256 0.71942332 1.0
As As15 1 0.75000000 0.15093744 0.28057668 1.0
As As16 1 0.75000000 0.26074808 0.92061080 1.0
As As17 1 0.25000000 0.73925192 0.07938920 1.0
As As18 1 0.75000000 0.08997497 0.58675089 1.0
As As19 1 0.25000000 0.91002503 0.41324911 1.0
As As20 1 0.75000000 0.47165275 0.12580879 1.0
As As21 1 0.25000000 0.52834725 0.87419121 1.0
Rh Rh22 1 0.25000000 0.98455742 0.57376659 1.0
Rh Rh23 1 0.75000000 0.01544258 0.42623341 1.0
Rh Rh24 1 0.25000000 0.66561731 0.72662089 1.0
Rh Rh25 1 0.75000000 0.33438269 0.27337911 1.0
Rh Rh26 1 0.25000000 0.55407192 0.04743063 1.0
Rh Rh27 1 0.75000000 0.44592808 0.95256937 1.0
Rh Rh28 1 0.25000000 0.05761590 0.27923544 1.0
Rh Rh29 1 0.75000000 0.94238410 0.72076456 1.0
Rh Rh30 1 0.25000000 0.42635802 0.52973795 1.0
Rh Rh31 1 0.75000000 0.57364198 0.47026205 1.0
Rh Rh32 1 0.25000000 0.91842418 0.99975610 1.0
Rh Rh33 1 0.75000000 0.08157582 0.00024390 1.0
Rh Rh34 1 0.25000000 0.72163581 0.39837131 1.0
Rh Rh35 1 0.75000000 0.27836419 0.60162869 1.0
Rh Rh36 1 0.25000000 0.34342760 0.86131967 1.0
Rh Rh37 1 0.75000000 0.65657240 0.13868033 1.0
