基础信息
化学式
Sc5OsCl9
MP-ID
mp-1198309
元素数
3
位点数
120
密度
3.3505
g/cm³
体积
2,910.52
ų
晶胞参数 a
11.7741
Å
晶胞参数 b
11.7741
Å
晶胞参数 c
22.5856
Å
α 角
105.11
°
β 角
105.11
°
γ 角
90.00
°
空间群
I4_1/a
点群
4/m
晶体系统
Tetragonal
Bravais 格子
tI
稳定性
Yes
堆积分数
-
能量属性
形成能/原子
-2.17108
eV/atom
能量/原子
-6.13952
eV/atom
凸包距离
0.0000
eV/atom
未修正能量
-5.7711
eV/atom
体积/原子
24.25
ų
c/a 比
1.9183
X 射线衍射 (XRD) · Cu Kα · λ=1.5406 Å
衍射图谱（强度归一化至 100）
横轴 2θ (°)，纵轴相对强度
衍射峰（Top 24）
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 7.80 | 11.3277 | 100.0 | (1,0,0) |
| 8.42 | 10.4891 | 31.0 | (0,0,2) |
| 9.82 | 9.0029 | 36.9 | (1,0,1) |
| 11.43 | 7.7330 | 43.1 | (1,1,0) |
| 12.95 | 6.8316 | 26.5 | (1,0,2) |
| 13.57 | 6.5178 | 4.9 | (1,1,1) |
| 15.05 | 5.8823 | 3.0 | (2,0,-1) |
| 15.63 | 5.6639 | 7.6 | (2,0,0) |
| 16.97 | 5.2204 | 1.2 | (2,1,-1) |
| 18.00 | 4.9244 | 1.2 | (2,1,0) |
| 19.71 | 4.5014 | 1.2 | (2,0,2) |
| 21.77 | 4.0800 | 2.6 | (2,2,-1) |
| 22.47 | 3.9541 | 2.0 | (2,1,2) |
| 22.98 | 3.8665 | 1.1 | (2,2,0) |
| 23.73 | 3.7462 | 1.4 | (1,1,4) |
| 24.28 | 3.6631 | 1.1 | (3,1,-1) |
| 24.51 | 3.6283 | 1.2 | (1,0,5) |
| 25.38 | 3.5063 | 2.3 | (3,1,0) |
| 27.39 | 3.2531 | 1.9 | (3,2,-2) |
| 29.35 | 3.0411 | 2.3 | (3,2,0) |
| 29.41 | 3.0344 | 23.0 | (3,1,2) |
| 30.67 | 2.9127 | 1.2 | (4,0,-1) |
| 31.40 | 2.8468 | 1.8 | (4,1,-2) |
| 31.71 | 2.8195 | 1.2 | (1,1,6) |
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
3.9759
μB
磁有序
NM
磁性位点数
0
磁化强度/体积
0.001370
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
Cl · 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
0.8532
高熵判据（>1.0 视为高熵）
混合熵 ΔS
7.0938
J/mol·K
Ω 参数
1.7197
Ω > 1.1 利于固溶体形成
原子尺寸错配 δr
23.479%
δr < 6.6% 利于单相固溶
电负性差 Δχ
0.8370
越小混合越稳定
VEC
4.533
价电子浓度，影响相稳定性
混合焓 ΔH_mix
-3.828
kJ/mol 且负值为放热混合
熵归一化
0.7766
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-1198309
参考引用
The crystal structure and related material properties of Sc5OsCl9 were obtained from the Materials Project database (MP-ID: mp-1198309, 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_Sc5OsCl9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.77405113
_cell_length_b 11.77405113
_cell_length_c 22.58564082
_cell_angle_alpha 105.10883887
_cell_angle_beta 105.10883887
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc5OsCl9
_chemical_formula_sum 'Sc40 Os8 Cl72'
_cell_volume 2910.52390363
_cell_formula_units_Z 8
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
Sc Sc0 1 0.47850539 0.36276436 0.31184944 1.0
Sc Sc1 1 0.83334406 0.44908509 0.31184944 1.0
Sc Sc2 1 0.86276436 0.33334406 0.81184944 1.0
Sc Sc3 1 0.94908509 0.97850539 0.81184944 1.0
Sc Sc4 1 0.52149461 0.63723564 0.68815056 1.0
Sc Sc5 1 0.16665594 0.55091491 0.68815056 1.0
Sc Sc6 1 0.13723564 0.66665594 0.18815056 1.0
Sc Sc7 1 0.05091491 0.02149461 0.18815056 1.0
Sc Sc8 1 0.10413368 0.59264386 0.32464014 1.0
Sc Sc9 1 0.22050646 0.23199629 0.32464014 1.0
Sc Sc10 1 0.09264386 0.72050646 0.82464014 1.0
Sc Sc11 1 0.73199629 0.60413368 0.82464014 1.0
Sc Sc12 1 0.89586632 0.40735614 0.67535986 1.0
Sc Sc13 1 0.77949354 0.76800371 0.67535986 1.0
Sc Sc14 1 0.90735614 0.27949354 0.17535986 1.0
Sc Sc15 1 0.26800371 0.39586632 0.17535986 1.0
Sc Sc16 1 0.39444802 0.63159714 0.30944481 1.0
Sc Sc17 1 0.91499678 0.17784767 0.30944481 1.0
Sc Sc18 1 0.13159714 0.41499678 0.80944481 1.0
Sc Sc19 1 0.67784767 0.89444802 0.80944481 1.0
Sc Sc20 1 0.60555198 0.36840286 0.69055519 1.0
Sc Sc21 1 0.08500322 0.82215233 0.69055519 1.0
Sc Sc22 1 0.86840286 0.58500322 0.19055519 1.0
Sc Sc23 1 0.32215233 0.10555198 0.19055519 1.0
Sc Sc24 1 0.35506892 0.50829402 0.42218977 1.0
Sc Sc25 1 0.06712085 0.41389575 0.42218977 1.0
Sc Sc26 1 0.00829402 0.56712085 0.92218977 1.0
Sc Sc27 1 0.91389575 0.85506892 0.92218977 1.0
Sc Sc28 1 0.64493108 0.49170598 0.57781023 1.0
Sc Sc29 1 0.93287915 0.58610425 0.57781023 1.0
Sc Sc30 1 0.99170598 0.43287915 0.07781023 1.0
Sc Sc31 1 0.08610425 0.14493108 0.07781023 1.0
Sc Sc32 1 0.56696879 0.91756999 0.43445226 1.0
Sc Sc33 1 0.86748347 0.01688227 0.43445226 1.0
Sc Sc34 1 0.41756999 0.36748347 0.93445226 1.0
Sc Sc35 1 0.51688227 0.06696879 0.93445226 1.0
Sc Sc36 1 0.43303121 0.08243001 0.56554774 1.0
Sc Sc37 1 0.13251653 0.98311773 0.56554774 1.0
Sc Sc38 1 0.58243001 0.63251653 0.06554774 1.0
Sc Sc39 1 0.48311773 0.93303121 0.06554774 1.0
Os Os40 1 0.27024926 0.43969249 0.30024550 1.0
Os Os41 1 0.02999624 0.36055301 0.30024550 1.0
Os Os42 1 0.93969249 0.52999624 0.80024550 1.0
Os Os43 1 0.86055301 0.77024926 0.80024550 1.0
Os Os44 1 0.72975074 0.56030751 0.69975450 1.0
Os Os45 1 0.97000376 0.63944699 0.69975450 1.0
Os Os46 1 0.06030751 0.47000376 0.19975450 1.0
Os Os47 1 0.13944699 0.22975074 0.19975450 1.0
Cl Cl48 1 0.45810725 0.28194945 0.19013188 1.0
Cl Cl49 1 0.73202464 0.40818244 0.19013188 1.0
Cl Cl50 1 0.78194945 0.23202464 0.69013188 1.0
Cl Cl51 1 0.90818244 0.95810725 0.69013188 1.0
Cl Cl52 1 0.54189275 0.71805055 0.80986812 1.0
Cl Cl53 1 0.26797536 0.59181756 0.80986812 1.0
Cl Cl54 1 0.21805055 0.76797536 0.30986812 1.0
Cl Cl55 1 0.09181756 0.04189275 0.30986812 1.0
Cl Cl56 1 0.17890970 0.62053664 0.44904469 1.0
Cl Cl57 1 0.27013499 0.32850805 0.44904469 1.0
Cl Cl58 1 0.12053664 0.77013499 0.94904469 1.0
Cl Cl59 1 0.82850805 0.67890970 0.94904469 1.0
Cl Cl60 1 0.82109030 0.37946336 0.55095531 1.0
Cl Cl61 1 0.72986501 0.67149195 0.55095531 1.0
Cl Cl62 1 0.87946336 0.22986501 0.05095531 1.0
Cl Cl63 1 0.17149195 0.32109030 0.05095531 1.0
Cl Cl64 1 0.55160428 0.41611562 0.43620425 1.0
Cl Cl65 1 0.88459997 0.52008863 0.43620425 1.0
Cl Cl66 1 0.91611562 0.38459997 0.93620425 1.0
Cl Cl67 1 0.02008863 0.05160428 0.93620425 1.0
Cl Cl68 1 0.44839572 0.58388438 0.56379575 1.0
Cl Cl69 1 0.11540003 0.47991137 0.56379575 1.0
Cl Cl70 1 0.08388438 0.61540003 0.06379575 1.0
Cl Cl71 1 0.97991137 0.94839572 0.06379575 1.0
Cl Cl72 1 0.42302973 0.14851245 0.31178329 1.0
Cl Cl73 1 0.88875356 0.66327084 0.31178329 1.0
Cl Cl74 1 0.64851245 0.38875356 0.81178329 1.0
Cl Cl75 1 0.16327084 0.92302973 0.81178329 1.0
Cl Cl76 1 0.57697027 0.85148755 0.68821671 1.0
Cl Cl77 1 0.11124644 0.33672916 0.68821671 1.0
Cl Cl78 1 0.35148755 0.61124644 0.18821671 1.0
Cl Cl79 1 0.83672916 0.07697027 0.18821671 1.0
Cl Cl80 1 0.50730399 0.84140951 0.32034173 1.0
Cl Cl81 1 0.81303774 0.97893222 0.32034173 1.0
Cl Cl82 1 0.34140951 0.31303774 0.82034173 1.0
Cl Cl83 1 0.47893222 0.00730399 0.82034173 1.0
Cl Cl84 1 0.49269601 0.15859049 0.67965827 1.0
Cl Cl85 1 0.18696226 0.02106778 0.67965827 1.0
Cl Cl86 1 0.65859049 0.68696226 0.17965827 1.0
Cl Cl87 1 0.52106778 0.99269601 0.17965827 1.0
Cl Cl88 1 0.46384848 0.71577442 0.43288316 1.0
Cl Cl89 1 0.96903469 0.21710874 0.43288316 1.0
Cl Cl90 1 0.21577442 0.46903469 0.93288316 1.0
Cl Cl91 1 0.71710874 0.96384848 0.93288316 1.0
Cl Cl92 1 0.53615152 0.28422558 0.56711684 1.0
Cl Cl93 1 0.03096531 0.78289126 0.56711684 1.0
Cl Cl94 1 0.78422558 0.53096531 0.06711684 1.0
Cl Cl95 1 0.28289126 0.03615152 0.06711684 1.0
Cl Cl96 1 0.59857425 0.54421902 0.31491627 1.0
Cl Cl97 1 0.71634202 0.27069726 0.31491627 1.0
Cl Cl98 1 0.04421901 0.21634202 0.81491627 1.0
Cl Cl99 1 0.77069726 0.09857425 0.81491627 1.0
Cl Cl100 1 0.40142575 0.45578098 0.68508373 1.0
Cl Cl101 1 0.28365798 0.72930274 0.68508373 1.0
Cl Cl102 1 0.95578099 0.78365798 0.18508373 1.0
Cl Cl103 1 0.22930274 0.90142575 0.18508373 1.0
Cl Cl104 1 0.38765629 0.02690845 0.44391493 1.0
Cl Cl105 1 0.05625864 0.91700648 0.44391493 1.0
Cl Cl106 1 0.52690845 0.55625864 0.94391493 1.0
Cl Cl107 1 0.41700648 0.88765629 0.94391493 1.0
Cl Cl108 1 0.61234371 0.97309155 0.55608507 1.0
Cl Cl109 1 0.94374136 0.08299352 0.55608507 1.0
Cl Cl110 1 0.47309155 0.44374136 0.05608507 1.0
Cl Cl111 1 0.58299352 0.11234371 0.05608507 1.0
Cl Cl112 1 0.76542667 0.83597540 0.44075105 1.0
Cl Cl113 1 0.67532438 0.10477565 0.44075105 1.0
Cl Cl114 1 0.33597540 0.17532438 0.94075105 1.0
Cl Cl115 1 0.60477565 0.26542667 0.94075105 1.0
Cl Cl116 1 0.23457333 0.16402460 0.55924895 1.0
Cl Cl117 1 0.32467562 0.89522435 0.55924895 1.0
Cl Cl118 1 0.66402460 0.82467562 0.05924895 1.0
Cl Cl119 1 0.39522435 0.73457333 0.05924895 1.0
