基础信息
化学式
Sm30(P4Ir5)13
MP-ID
mp-1220044
元素数
3
位点数
147
密度
12.3241
g/cm³
体积
2,508.24
ų
晶胞参数 a
3.9808
Å
晶胞参数 b
13.3666
Å
晶胞参数 c
47.3521
Å
α 角
95.44
°
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
-
能量属性
形成能/原子
-1.00436
eV/atom
能量/原子
-7.79116
eV/atom
凸包距离
0.0000
eV/atom
未修正能量
-7.7912
eV/atom
体积/原子
17.06
ų
c/a 比
11.8952
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
0.2435
μB
磁有序
NM
磁性位点数
0
磁化强度/体积
0.000100
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
Ir · 0.442
元素家族
5d-TM
溶质分数
0.558
间隙分数
0.354
综合指标雷达（归一化）
元素类别占比
混合熵 ΔS/R
1.0528
高熵判据（>1.0 视为高熵）
混合熵 ΔS
8.7528
J/mol·K
Ω 参数
1.1615
Ω > 1.1 利于固溶体形成
原子尺寸错配 δr
19.729%
δr < 6.6% 利于单相固溶
电负性差 Δχ
0.4134
越小混合越稳定
VEC
6.973
价电子浓度，影响相稳定性
混合焓 ΔH_mix
12.041
kJ/mol 且负值为放热混合
熵归一化
0.9583
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-1220044
参考引用
The crystal structure and related material properties of Sm30(P4Ir5)13 were obtained from the Materials Project database (MP-ID: mp-1220044, 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_Sm30(P4Ir5)13
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.98078881
_cell_length_b 13.36663849
_cell_length_c 47.35208077
_cell_angle_alpha 95.44230583
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm30(P4Ir5)13
_chemical_formula_sum 'Sm30 P52 Ir65'
_cell_volume 2508.23528058
_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
Sm Sm0 1 0.50000000 0.83179357 0.17633486 1.0
Sm Sm1 1 -0.00000000 0.83185635 0.67631786 1.0
Sm Sm2 1 -0.00000000 0.16923940 0.32405776 1.0
Sm Sm3 1 0.50000000 0.16813712 0.82363148 1.0
Sm Sm4 1 0.50000000 0.78333335 0.46214216 1.0
Sm Sm5 1 -0.00000000 0.78401364 0.96226700 1.0
Sm Sm6 1 -0.00000000 0.21608820 0.03776282 1.0
Sm Sm7 1 0.50000000 0.21712036 0.53684500 1.0
Sm Sm8 1 0.50000000 0.51234182 0.19338903 1.0
Sm Sm9 1 -0.00000000 0.51250507 0.69331176 1.0
Sm Sm10 1 0.00000000 0.48689080 0.30678987 1.0
Sm Sm11 1 0.50000000 0.48765587 0.80667969 1.0
Sm Sm12 1 0.50000000 0.57871149 0.11055458 1.0
Sm Sm13 1 0.00000000 0.57863364 0.61045548 1.0
Sm Sm14 1 -0.00000000 0.41485665 0.39189466 1.0
Sm Sm15 1 0.50000000 0.42132546 0.88940450 1.0
Sm Sm16 1 0.00000000 0.81246948 0.27724426 1.0
Sm Sm17 1 0.50000000 0.81262545 0.77719146 1.0
Sm Sm18 1 0.50000000 0.18764756 0.22284453 1.0
Sm Sm19 1 0.00000000 0.18729306 0.72279626 1.0
Sm Sm20 1 0.50000000 0.06937279 0.43711514 1.0
Sm Sm21 1 -0.00000000 0.06558144 0.93702591 1.0
Sm Sm22 1 0.00000000 0.93424555 0.06301041 1.0
Sm Sm23 1 0.50000000 0.93423282 0.56297897 1.0
Sm Sm24 1 0.00000000 0.50000995 0.00003184 1.0
Sm Sm25 1 0.50000000 0.49906454 0.49971833 1.0
Sm Sm26 1 0.50000000 0.82085449 0.37815529 1.0
Sm Sm27 1 0.00000000 0.82060208 0.87778631 1.0
Sm Sm28 1 0.00000000 0.17943196 0.12223644 1.0
Sm Sm29 1 0.50000000 0.17933025 0.62219221 1.0
P P30 1 0.50000000 0.97969554 0.31763920 1.0
P P31 1 -0.00000000 0.98001457 0.81748696 1.0
P P32 1 -0.00000000 0.01970027 0.18246650 1.0
P P33 1 0.50000000 0.02008057 0.68249389 1.0
P P34 1 0.00000000 0.99799615 0.38830612 1.0
P P35 1 0.50000000 0.99604559 0.88793162 1.0
P P36 1 0.50000000 0.00408711 0.11203538 1.0
P P37 1 -0.00000000 0.00398536 0.61195718 1.0
P P38 1 0.50000000 0.48266123 0.43766067 1.0
P P39 1 -0.00000000 0.48311372 0.93740076 1.0
P P40 1 -0.00000000 0.51688944 0.06262204 1.0
P P41 1 0.50000000 0.51698808 0.56248223 1.0
P P42 1 0.00000000 0.71214288 0.41335573 1.0
P P43 1 0.50000000 0.71197463 0.91366431 1.0
P P44 1 0.50000000 0.28798200 0.08628780 1.0
P P45 1 0.00000000 0.28749294 0.58621700 1.0
P P46 1 0.50000000 0.88670871 0.23644677 1.0
P P47 1 0.00000000 0.88654818 0.73644171 1.0
P P48 1 0.00000000 0.11348366 0.26366557 1.0
P P49 1 0.50000000 0.11340788 0.76353402 1.0
P P50 1 0.50000000 0.61034629 0.27473975 1.0
P P51 1 0.00000000 0.61017982 0.77473952 1.0
P P52 1 -0.00000000 0.38963585 0.22535568 1.0
P P53 1 0.50000000 0.38976047 0.72524549 1.0
P P54 1 -0.00000000 0.95687479 0.47112440 1.0
P P55 1 0.50000000 0.95592880 0.97133075 1.0
P P56 1 0.50000000 0.04416099 0.02869344 1.0
P P57 1 -0.00000000 0.04368517 0.52849069 1.0
P P58 1 0.50000000 0.53224908 0.35566028 1.0
P P59 1 -0.00000000 0.53228317 0.85581297 1.0
P P60 1 -0.00000000 0.46772011 0.14416470 1.0
P P61 1 0.50000000 0.46771285 0.64418209 1.0
P P62 1 0.50000000 0.32047602 0.29182383 1.0
P P63 1 0.00000000 0.32055390 0.79103135 1.0
P P64 1 -0.00000000 0.67948532 0.20896982 1.0
P P65 1 0.50000000 0.67950025 0.70899746 1.0
P P66 1 0.50000000 0.77784918 0.05600110 1.0
P P67 1 0.00000000 0.77756416 0.55588817 1.0
P P68 1 -0.00000000 0.22974861 0.44256293 1.0
P P69 1 0.50000000 0.22224264 0.94398788 1.0
P P70 1 -0.00000000 0.67640397 0.49512108 1.0
P P71 1 0.50000000 0.67692224 0.99507769 1.0
P P72 1 0.50000000 0.32308908 0.00491964 1.0
P P73 1 -0.00000000 0.32051552 0.50351091 1.0
P P74 1 0.50000000 0.23866834 0.37444591 1.0
P P75 1 -0.00000000 0.24183195 0.87292499 1.0
P P76 1 -0.00000000 0.75818306 0.12705727 1.0
P P77 1 0.50000000 0.75809480 0.62701839 1.0
P P78 1 -0.00000000 0.76083936 0.33356634 1.0
P P79 1 0.50000000 0.76149731 0.83349532 1.0
P P80 1 0.50000000 0.23839401 0.16650913 1.0
P P81 1 -0.00000000 0.23863874 0.66654056 1.0
Ir Ir82 1 -0.00000000 0.93640704 0.33906096 1.0
Ir Ir83 1 0.50000000 0.93721107 0.83891699 1.0
Ir Ir84 1 0.50000000 0.06271340 0.16110666 1.0
Ir Ir85 1 0.00000000 0.06289315 0.66102463 1.0
Ir Ir86 1 0.50000000 0.35669368 0.34049451 1.0
Ir Ir87 1 -0.00000000 0.35623597 0.83914010 1.0
Ir Ir88 1 -0.00000000 0.64368350 0.16086323 1.0
Ir Ir89 1 0.50000000 0.64375299 0.66088284 1.0
Ir Ir90 1 0.50000000 0.37251608 0.13664959 1.0
Ir Ir91 1 0.00000000 0.37247879 0.63655249 1.0
Ir Ir92 1 -0.00000000 0.62594464 0.36387040 1.0
Ir Ir93 1 0.50000000 0.62750702 0.86338711 1.0
Ir Ir94 1 0.50000000 0.60752317 0.04515586 1.0
Ir Ir95 1 -0.00000000 0.60690018 0.54480104 1.0
Ir Ir96 1 -0.00000000 0.40041474 0.45529933 1.0
Ir Ir97 1 0.50000000 0.39253548 0.95489573 1.0
Ir Ir98 1 0.50000000 0.61122916 0.40621129 1.0
Ir Ir99 1 -0.00000000 0.61065809 0.90558273 1.0
Ir Ir100 1 0.00000000 0.38934902 0.09445942 1.0
Ir Ir101 1 0.50000000 0.38946664 0.59431920 1.0
Ir Ir102 1 0.00000000 0.94107555 0.13360220 1.0
Ir Ir103 1 0.50000000 0.94104482 0.63361869 1.0
Ir Ir104 1 0.50000000 0.05748432 0.36652844 1.0
Ir Ir105 1 0.00000000 0.05887146 0.86642249 1.0
Ir Ir106 1 0.00000000 0.88919570 0.42416839 1.0
Ir Ir107 1 0.50000000 0.88949731 0.92427157 1.0
Ir Ir108 1 0.50000000 0.11066888 0.07572574 1.0
Ir Ir109 1 -0.00000000 0.11078332 0.57548136 1.0
Ir Ir110 1 -0.00000000 0.60026835 0.44954727 1.0
Ir Ir111 1 0.50000000 0.59979195 0.94978575 1.0
Ir Ir112 1 0.50000000 0.40017448 0.05021622 1.0
Ir Ir113 1 0.00000000 0.39892590 0.55005864 1.0
Ir Ir114 1 0.50000000 0.66890702 0.32266655 1.0
Ir Ir115 1 -0.00000000 0.66960629 0.82254911 1.0
Ir Ir116 1 -0.00000000 0.33043884 0.17749762 1.0
Ir Ir117 1 0.50000000 0.33037037 0.67741360 1.0
Ir Ir118 1 -0.00000000 0.97516868 0.22825501 1.0
Ir Ir119 1 0.50000000 0.97517726 0.72824862 1.0
Ir Ir120 1 0.50000000 0.02461545 0.27180211 1.0
Ir Ir121 1 -0.00000000 0.02482060 0.77173790 1.0
Ir Ir122 1 0.50000000 0.42644034 0.25245526 1.0
Ir Ir123 1 0.00000000 0.42636331 0.75227198 1.0
Ir Ir124 1 -0.00000000 0.57348418 0.24772893 1.0
Ir Ir125 1 0.50000000 0.57346222 0.74770083 1.0
Ir Ir126 1 0.50000000 0.86243692 0.01349116 1.0
Ir Ir127 1 -0.00000000 0.86276236 0.51339391 1.0
Ir Ir128 1 -0.00000000 0.13848601 0.48673850 1.0
Ir Ir129 1 0.50000000 0.13752629 0.98649697 1.0
Ir Ir130 1 0.50000000 0.27522521 0.47438072 1.0
Ir Ir131 1 0.00000000 0.28053340 0.97906133 1.0
Ir Ir132 1 0.00000000 0.71944102 0.02095143 1.0
Ir Ir133 1 0.50000000 0.71987144 0.52091589 1.0
Ir Ir134 1 0.50000000 0.71161466 0.23422141 1.0
Ir Ir135 1 -0.00000000 0.71154518 0.73424198 1.0
Ir Ir136 1 -0.00000000 0.28886485 0.26616522 1.0
Ir Ir137 1 0.50000000 0.28845611 0.76577880 1.0
Ir Ir138 1 -0.00000000 0.99998397 0.00000165 1.0
Ir Ir139 1 0.50000000 0.00058961 0.50033133 1.0
Ir Ir140 1 0.50000000 0.82201834 0.10608592 1.0
Ir Ir141 1 0.00000000 0.82189825 0.60605687 1.0
Ir Ir142 1 -0.00000000 0.17978300 0.39382409 1.0
Ir Ir143 1 0.50000000 0.17798171 0.89397619 1.0
Ir Ir144 1 -0.00000000 0.29899638 0.92072210 1.0
Ir Ir145 1 0.00000000 0.70102102 0.07928580 1.0
Ir Ir146 1 0.50000000 0.70105531 0.57913947 1.0