Ba18Pr9Sn4Sb5O54
高熵材料 HEAMP-ID: mp-695389 · 空间群: Cm (#8)
基础信息
化学式
Ba18Pr9Sn4Sb5O54
MP-ID
mp-695389
元素数
5
位点数
90
密度
6.2828
g/cm³
体积
1,503.25
ų
晶胞参数 a
6.1739
Å
晶胞参数 b
6.1739
Å
晶胞参数 c
45.6116
Å
α 角
89.77
°
β 角
89.77
°
γ 角
59.84
°
空间群
Cm
点群
m
晶体系统
Monoclinic
Bravais 格子
mC
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 |
|---|---|---|---|
| 20.31 | 4.3735 | 1.2 | (1,0,-1,6) |
| 28.75 | 3.1056 | 48.7 | (1,1,-2,12) |
| 28.87 | 3.0929 | 99.4 | (1,0,-1,-12) |
| 28.92 | 3.0869 | 100.0 | (2,1,-3,0) |
| 28.99 | 3.0796 | 49.4 | (1,-1,0,0) |
| 35.68 | 2.5166 | 2.1 | (2,0,-2,-6) |
| 41.29 | 2.1867 | 57.8 | (2,0,-2,12) |
| 41.36 | 2.1830 | 28.2 | (2,2,-4,-12) |
| 50.97 | 1.7917 | 20.3 | (1,0,-1,24) |
| 51.08 | 1.7883 | 21.4 | (3,2,-5,12) |
| 51.08 | 1.7882 | 10.4 | (1,1,-2,-24) |
| 51.22 | 1.7837 | 10.2 | (3,3,-6,0) |
| 51.30 | 1.7810 | 21.0 | (3,1,-4,-12) |
| 51.31 | 1.7806 | 19.9 | (2,-1,-1,-12) |
| 51.35 | 1.7794 | 20.6 | (3,0,-3,0) |
| 59.53 | 1.5528 | 8.6 | (2,2,-4,24) |
| 59.80 | 1.5464 | 17.2 | (2,0,-2,-24) |
| 59.93 | 1.5435 | 17.9 | (4,2,-6,0) |
| 60.09 | 1.5398 | 9.3 | (2,-2,0,0) |
| 67.56 | 1.3865 | 8.4 | (3,1,-4,24) |
| 67.72 | 1.3836 | 9.1 | (2,-1,-1,24) |
| 67.81 | 1.3820 | 9.4 | (4,1,-5,12) |
| 67.83 | 1.3817 | 8.9 | (3,2,-5,-24) |
| 67.92 | 1.3801 | 9.1 | (4,3,-7,-12) |
能量属性
形成能/原子
-2.89473
eV/atom
能量/原子
-7.13444
eV/atom
凸包距离
0.0408
eV/atom
未修正能量
-6.7222
eV/atom
体积/原子
16.70
ų
c/a 比
7.3878
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
4.0781
μB
磁有序
FM
磁性位点数
5
磁化强度/体积
0.002710
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
1.1576
高熵判据（>1.0 视为高熵）
混合熵 ΔS
9.6243
J/mol·K
Ω 参数
207.7256
Ω > 1.1 利于固溶体形成
原子尺寸错配 δr
59.119%
δr < 6.6% 利于单相固溶
电负性差 Δχ
1.1213
越小混合越稳定
VEC
3.556
价电子浓度，影响相稳定性
混合焓 ΔH_mix
-0.020
kJ/mol 且负值为放热混合
熵归一化
0.7193
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-695389
参考引用
The crystal structure and related material properties of Ba18Pr9Sn4Sb5O54 were obtained from the Materials Project database (MP-ID: mp-695389, 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_Ba18Pr9Sn4Sb5O54
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.17392474
_cell_length_b 6.17392474
_cell_length_c 45.61158486
_cell_angle_alpha 89.76797772
_cell_angle_beta 89.76797772
_cell_angle_gamma 59.84229449
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba18Pr9Sn4Sb5O54
_chemical_formula_sum 'Ba18 Pr9 Sn4 Sb5 O54'
_cell_volume 1503.25052129
_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
Ba Ba0 1 0.33675700 0.33675700 0.03020400 1.0
Ba Ba1 1 0.66852700 0.66852700 0.14048500 1.0
Ba Ba2 1 0.99842700 0.99842700 0.24974200 1.0
Ba Ba3 1 0.99982700 0.99982700 0.08540400 1.0
Ba Ba4 1 0.33312300 0.33312300 0.36123500 1.0
Ba Ba5 1 0.33315600 0.33315600 0.19252900 1.0
Ba Ba6 1 0.66645300 0.66645300 0.47245500 1.0
Ba Ba7 1 0.66661100 0.66661100 0.30470800 1.0
Ba Ba8 1 0.00007700 0.00007700 0.58307100 1.0
Ba Ba9 1 0.00011900 0.00011900 0.41628300 1.0
Ba Ba10 1 0.33358400 0.33358400 0.69416100 1.0
Ba Ba11 1 0.33314700 0.33314700 0.52736300 1.0
Ba Ba12 1 0.66702700 0.66702700 0.80394600 1.0
Ba Ba13 1 0.66687300 0.66687300 0.63847300 1.0
Ba Ba14 1 0.00319100 0.00319100 0.91783000 1.0
Ba Ba15 1 0.00028900 0.00028900 0.74820800 1.0
Ba Ba16 1 0.33500400 0.33500400 0.85862000 1.0
Ba Ba17 1 0.66816200 0.66816200 0.97468200 1.0
Pr Pr18 1 0.66717000 0.66717000 0.05783300 1.0
Pr Pr19 1 0.66608000 0.66608000 0.22183100 1.0
Pr Pr20 1 0.99995000 0.99995000 0.33315600 1.0
Pr Pr21 1 0.33333400 0.33333400 0.44436700 1.0
Pr Pr22 1 0.66654300 0.66654300 0.55520800 1.0
Pr Pr23 1 0.33412500 0.33412500 0.77690900 1.0
Pr Pr24 1 0.99990100 0.99990100 0.66524200 1.0
Pr Pr25 1 0.66844500 0.66844500 0.88697500 1.0
Pr Pr26 1 0.33582300 0.33582300 0.94728200 1.0
Sn Sn27 1 0.00027600 0.00027600 0.00281300 1.0
Sn Sn28 1 0.00199100 0.00199100 0.16640100 1.0
Sn Sn29 1 0.66647500 0.66647500 0.72085900 1.0
Sn Sn30 1 0.99918300 0.99918300 0.83220400 1.0
Sb Sb31 1 0.33463400 0.33463400 0.11313100 1.0
Sb Sb32 1 0.33293400 0.33293400 0.27759200 1.0
Sb Sb33 1 0.66663000 0.66663000 0.38873600 1.0
Sb Sb34 1 0.99999000 0.99999000 0.49980200 1.0
Sb Sb35 1 0.33366000 0.33366000 0.61013600 1.0
O O36 1 0.03882600 0.49973800 0.08632400 1.0
O O37 1 0.82274400 0.30001500 0.03143600 1.0
O O38 1 0.49906100 0.49906100 0.09226100 1.0
O O39 1 0.82603000 0.82603000 0.02320500 1.0
O O40 1 0.49973800 0.03882600 0.08632400 1.0
O O41 1 0.30001500 0.82274400 0.03143600 1.0
O O42 1 0.33171100 0.85160600 0.18906500 1.0
O O43 1 0.15785500 0.64351100 0.14093300 1.0
O O44 1 0.85325200 0.85325200 0.19492500 1.0
O O45 1 0.16077900 0.16077900 0.13460300 1.0
O O46 1 0.85160600 0.33171100 0.18906500 1.0
O O47 1 0.64351100 0.15785500 0.14093300 1.0
O O48 1 0.65548900 0.19116600 0.30109200 1.0
O O49 1 0.47504100 0.01018900 0.25471600 1.0
O O50 1 0.19266900 0.19266900 0.30789100 1.0
O O51 1 0.47356800 0.47356800 0.24792600 1.0
O O52 1 0.19116600 0.65548900 0.30109200 1.0
O O53 1 0.01018900 0.47504100 0.25471600 1.0
O O54 1 0.98863800 0.52479300 0.41214900 1.0
O O55 1 0.80862600 0.34431500 0.36567900 1.0
O O56 1 0.52611200 0.52611200 0.41883500 1.0
O O57 1 0.80742200 0.80742200 0.35900600 1.0
O O58 1 0.52479300 0.98863800 0.41214900 1.0
O O59 1 0.34431500 0.80862600 0.36567900 1.0
O O60 1 0.32180300 0.85845600 0.52290500 1.0
O O61 1 0.14190500 0.67767100 0.47645800 1.0
O O62 1 0.85946000 0.85946000 0.52959000 1.0
O O63 1 0.14086000 0.14086000 0.46978700 1.0
O O64 1 0.85845600 0.32180300 0.52290500 1.0
O O65 1 0.67767100 0.14190500 0.47645800 1.0
O O66 1 0.65613300 0.19275800 0.63271800 1.0
O O67 1 0.47419500 0.01149500 0.58679700 1.0
O O68 1 0.19406900 0.19406900 0.63993200 1.0
O O69 1 0.47317900 0.47317900 0.57979200 1.0
O O70 1 0.19275800 0.65613300 0.63271800 1.0
O O71 1 0.01149500 0.47419500 0.58679700 1.0
O O72 1 0.99720700 0.52528900 0.74461700 1.0
O O73 1 0.80943000 0.33458800 0.69741300 1.0
O O74 1 0.52593500 0.52593500 0.75261600 1.0
O O75 1 0.80862600 0.80862600 0.68955700 1.0
O O76 1 0.52528900 0.99720700 0.74461700 1.0
O O77 1 0.33458800 0.80943000 0.69741300 1.0
O O78 1 0.33546900 0.86436100 0.85473900 1.0
O O79 1 0.14049800 0.66550200 0.80973700 1.0
O O80 1 0.86561600 0.86561600 0.86577300 1.0
O O81 1 0.13978700 0.13978700 0.80073200 1.0
O O82 1 0.86436100 0.33546900 0.85473900 1.0
O O83 1 0.66550200 0.14049800 0.80973700 1.0
O O84 1 0.71015000 0.17844900 0.97241300 1.0
O O85 1 0.47389000 0.97070200 0.92200600 1.0
O O86 1 0.17733100 0.17733100 0.98293300 1.0
O O87 1 0.47389200 0.47389200 0.90849500 1.0
O O88 1 0.17844900 0.71015000 0.97241300 1.0
O O89 1 0.97070200 0.47389000 0.92200600 1.0
