基础信息
化学式
Pr(FeSb3)5
MP-ID
mp-685871
元素数
3
位点数
84
密度
7.7942
g/cm³
体积
1,914.48
ų
晶胞参数 a
15.1771
Å
晶胞参数 b
15.1771
Å
晶胞参数 c
15.1771
Å
α 角
50.45
°
β 角
50.45
°
γ 角
50.45
°
空间群
R-3
点群
-3
晶体系统
Trigonal
Bravais 格子
hR
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 |
|---|---|---|---|
| 8.20 | 10.7798 | 1.0 | (1,0,0) |
| 19.40 | 4.5745 | 2.6 | (3,1,1) |
| 30.90 | 2.8936 | 99.9 | (5,3,2) |
| 30.91 | 2.8927 | 100.0 | (4,1,0) |
| 33.95 | 2.6406 | 2.4 | (3,3,-1) |
| 36.74 | 2.4462 | 24.1 | (6,5,4) |
| 36.75 | 2.4453 | 24.2 | (5,4,1) |
| 36.76 | 2.4447 | 24.0 | (4,2,-1) |
| 36.77 | 2.4445 | 24.1 | (3,-1,-2) |
| 39.39 | 2.2872 | 3.5 | (6,2,2) |
| 41.88 | 2.1570 | 4.4 | (7,4,4) |
| 41.91 | 2.1558 | 4.4 | (3,0,-3) |
| 44.27 | 2.0462 | 13.3 | (7,5,3) |
| 44.29 | 2.0453 | 13.3 | (5,1,-1) |
| 46.53 | 1.9516 | 3.0 | (7,7,6) |
| 46.56 | 1.9504 | 3.0 | (5,5,0) |
| 46.57 | 1.9501 | 5.9 | (4,3,-2) |
| 48.74 | 1.8684 | 10.5 | (8,6,6) |
| 48.77 | 1.8674 | 20.8 | (6,4,0) |
| 48.78 | 1.8670 | 10.4 | (4,-2,-2) |
| 50.87 | 1.7950 | 10.5 | (8,7,5) |
| 50.89 | 1.7944 | 10.7 | (8,4,3) |
| 50.90 | 1.7938 | 10.6 | (5,2,-2) |
| 50.91 | 1.7938 | 10.6 | (4,-1,-3) |
能量属性
形成能/原子
-0.29273
eV/atom
能量/原子
-5.48704
eV/atom
凸包距离
0.0073
eV/atom
未修正能量
-5.3499
eV/atom
体积/原子
22.79
ų
c/a 比
1.0000
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
0.8572
μB
磁有序
FM
磁性位点数
14
磁化强度/体积
0.000450
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
Sb · 0.714
元素家族
PostTransition-Noble
溶质分数
0.286
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
0.7270
高熵判据（>1.0 视为高熵）
混合熵 ΔS
6.0443
J/mol·K
Ω 参数
1.0078
Ω > 1.1 利于固溶体形成
原子尺寸错配 δr
8.752%
δr < 6.6% 利于单相固溶
电负性差 Δχ
0.2063
越小混合越稳定
VEC
5.619
价电子浓度，影响相稳定性
混合焓 ΔH_mix
-6.803
kJ/mol 且负值为放热混合
熵归一化
0.6617
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-685871
参考引用
The crystal structure and related material properties of Pr(FeSb3)5 were obtained from the Materials Project database (MP-ID: mp-685871, 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_Pr(FeSb3)5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 15.17706975
_cell_length_b 15.17706975
_cell_length_c 15.17706968
_cell_angle_alpha 50.44522233
_cell_angle_beta 50.44522233
_cell_angle_gamma 50.44522286
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr(FeSb3)5
_chemical_formula_sum 'Pr4 Fe20 Sb60'
_cell_volume 1914.48048971
_cell_formula_units_Z 4
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
Pr Pr0 1 0.20025700 0.20025700 0.20025700 1.0
Pr Pr1 1 0.39995600 0.39995600 0.39995600 1.0
Pr Pr2 1 0.60004400 0.60004400 0.60004400 1.0
Pr Pr3 1 0.79974300 0.79974300 0.79974300 1.0
Fe Fe4 1 0.10094400 0.10094400 0.10094400 1.0
Fe Fe5 1 0.50000000 0.00000000 0.00000000 1.0
Fe Fe6 1 0.00000000 0.50000000 0.00000000 1.0
Fe Fe7 1 0.30009700 0.30009700 0.30009700 1.0
Fe Fe8 1 0.69710200 0.20185800 0.20199500 1.0
Fe Fe9 1 0.20199500 0.69710200 0.20185800 1.0
Fe Fe10 1 0.60017400 0.59983700 0.10037000 1.0
Fe Fe11 1 0.50000000 0.50000000 0.50000000 1.0
Fe Fe12 1 0.89963000 0.39982600 0.40016300 1.0
Fe Fe13 1 0.40016300 0.89963000 0.39982600 1.0
Fe Fe14 1 0.79814200 0.79800500 0.30289800 1.0
Fe Fe15 1 0.69990300 0.69990300 0.69990300 1.0
Fe Fe16 1 0.10037000 0.60017400 0.59983700 1.0
Fe Fe17 1 0.59983700 0.10037000 0.60017400 1.0
Fe Fe18 1 0.00000000 0.00000000 0.50000000 1.0
Fe Fe19 1 0.89905600 0.89905600 0.89905600 1.0
Fe Fe20 1 0.30289800 0.79814200 0.79800500 1.0
Fe Fe21 1 0.79800500 0.30289800 0.79814200 1.0
Fe Fe22 1 0.20185800 0.20199500 0.69710200 1.0
Fe Fe23 1 0.39982600 0.40016300 0.89963000 1.0
Sb Sb24 1 0.50223500 0.16507400 0.00209100 1.0
Sb Sb25 1 0.26313000 0.43703200 0.09986800 1.0
Sb Sb26 1 0.19393800 0.70418200 0.03407100 1.0
Sb Sb27 1 0.49947500 0.33619400 0.16510500 1.0
Sb Sb28 1 0.43461500 0.59751300 0.09969500 1.0
Sb Sb29 1 0.23178600 0.90206600 0.06212800 1.0
Sb Sb30 1 0.70029700 0.36572100 0.20246600 1.0
Sb Sb31 1 0.46364800 0.63513500 0.30032800 1.0
Sb Sb32 1 0.96510100 0.29976400 0.13605000 1.0
Sb Sb33 1 0.76572700 0.60248200 0.10034500 1.0
Sb Sb34 1 0.39751800 0.89965500 0.23427300 1.0
Sb Sb35 1 0.70023600 0.86395000 0.03489900 1.0
Sb Sb36 1 0.69967200 0.53635200 0.36486500 1.0
Sb Sb37 1 0.00209100 0.50223500 0.16507400 1.0
Sb Sb38 1 0.63427900 0.79753400 0.29970300 1.0
Sb Sb39 1 0.43703200 0.09986800 0.26313000 1.0
Sb Sb40 1 0.93787200 0.76821400 0.09793400 1.0
Sb Sb41 1 0.90030500 0.56538500 0.40248700 1.0
Sb Sb42 1 0.70418200 0.03407100 0.19393800 1.0
Sb Sb43 1 0.66380600 0.83489500 0.50052500 1.0
Sb Sb44 1 0.16510500 0.49947500 0.33619400 1.0
Sb Sb45 1 0.96592900 0.80606200 0.29581800 1.0
Sb Sb46 1 0.59751300 0.09969500 0.43461500 1.0
Sb Sb47 1 0.90206600 0.06212800 0.23178600 1.0
Sb Sb48 1 0.90013200 0.73687000 0.56296800 1.0
Sb Sb49 1 0.20246600 0.70029700 0.36572100 1.0
Sb Sb50 1 0.83492600 0.99790900 0.49776500 1.0
Sb Sb51 1 0.63513500 0.30032800 0.46364800 1.0
Sb Sb52 1 0.13605000 0.96510100 0.29976400 1.0
Sb Sb53 1 0.10034500 0.76572700 0.60248200 1.0
Sb Sb54 1 0.89965500 0.23427300 0.39751800 1.0
Sb Sb55 1 0.86395000 0.03489900 0.70023600 1.0
Sb Sb56 1 0.36486500 0.69967200 0.53635200 1.0
Sb Sb57 1 0.16507400 0.00209100 0.50223500 1.0
Sb Sb58 1 0.79753400 0.29970300 0.63427900 1.0
Sb Sb59 1 0.09986800 0.26313000 0.43703200 1.0
Sb Sb60 1 0.09793400 0.93787200 0.76821400 1.0
Sb Sb61 1 0.40248700 0.90030500 0.56538500 1.0
Sb Sb62 1 0.03407100 0.19393800 0.70418200 1.0
Sb Sb63 1 0.83489500 0.50052500 0.66380600 1.0
Sb Sb64 1 0.33619400 0.16510500 0.49947500 1.0
Sb Sb65 1 0.29581800 0.96592900 0.80606200 1.0
Sb Sb66 1 0.09969500 0.43461500 0.59751300 1.0
Sb Sb67 1 0.06212800 0.23178600 0.90206600 1.0
Sb Sb68 1 0.56296800 0.90013200 0.73687000 1.0
Sb Sb69 1 0.36572100 0.20246600 0.70029700 1.0
Sb Sb70 1 0.99790900 0.49776500 0.83492600 1.0
Sb Sb71 1 0.30032800 0.46364800 0.63513500 1.0
Sb Sb72 1 0.29976400 0.13605000 0.96510100 1.0
Sb Sb73 1 0.60248200 0.10034500 0.76572700 1.0
Sb Sb74 1 0.23427300 0.39751800 0.89965500 1.0
Sb Sb75 1 0.03489900 0.70023600 0.86395000 1.0
Sb Sb76 1 0.53635200 0.36486500 0.69967200 1.0
Sb Sb77 1 0.29970300 0.63427900 0.79753400 1.0
Sb Sb78 1 0.76821400 0.09793400 0.93787200 1.0
Sb Sb79 1 0.56538500 0.40248700 0.90030500 1.0
Sb Sb80 1 0.50052500 0.66380600 0.83489500 1.0
Sb Sb81 1 0.80606200 0.29581800 0.96592900 1.0
Sb Sb82 1 0.73687000 0.56296800 0.90013200 1.0
Sb Sb83 1 0.49776500 0.83492600 0.99790900 1.0
