基础信息
化学式
Sc5RuCl9
MP-ID
mp-1199442
元素数
3
位点数
120
密度
2.9546
g/cm³
体积
2,899.64
ų
晶胞参数 a
11.7665
Å
晶胞参数 b
11.7665
Å
晶胞参数 c
22.5356
Å
α 角
105.13
°
β 角
105.13
°
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
-
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 |
|---|---|---|---|
| 7.80 | 11.3280 | 100.0 | (1,0,0) |
| 8.44 | 10.4718 | 27.0 | (0,0,2) |
| 9.83 | 8.9976 | 33.6 | (1,0,1) |
| 11.44 | 7.7324 | 35.8 | (1,1,0) |
| 12.97 | 6.8244 | 28.9 | (1,0,2) |
| 13.59 | 6.5143 | 2.3 | (1,1,1) |
| 13.59 | 6.5143 | 6.8 | (1,-1,2) |
| 15.06 | 5.8833 | 1.2 | (2,0,-1) |
| 15.65 | 5.6640 | 14.6 | (2,0,0) |
| 16.58 | 5.3480 | 4.2 | (1,1,2) |
| 21.78 | 4.0804 | 4.4 | (2,2,-1) |
| 23.00 | 3.8662 | 2.3 | (2,2,0) |
| 23.56 | 3.7760 | 1.3 | (3,0,0) |
| 23.78 | 3.7413 | 3.3 | (1,1,4) |
| 24.30 | 3.6635 | 1.2 | (3,1,-1) |
| 24.57 | 3.6229 | 1.6 | (1,0,5) |
| 25.40 | 3.5061 | 1.3 | (3,1,0) |
| 27.41 | 3.2536 | 2.1 | (3,2,-2) |
| 27.71 | 3.2188 | 1.1 | (1,1,5) |
| 29.37 | 3.0409 | 2.0 | (3,2,0) |
| 29.45 | 3.0330 | 32.1 | (3,1,2) |
| 30.69 | 2.9130 | 1.6 | (4,0,-1) |
| 31.42 | 2.8472 | 1.6 | (4,1,-2) |
| 32.57 | 2.7494 | 1.0 | (3,3,-2) |
能量属性
形成能/原子
-2.17434
eV/atom
能量/原子
-6.01258
eV/atom
凸包距离
0.0000
eV/atom
未修正能量
-5.6442
eV/atom
体积/原子
24.16
ų
c/a 比
1.9152
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
3.9497
μB
磁有序
NM
磁性位点数
0
磁化强度/体积
0.001360
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
1.5152
Ω > 1.1 利于固溶体形成
原子尺寸错配 δr
23.470%
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
-4.127
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-1199442
参考引用
The crystal structure and related material properties of Sc5RuCl9 were obtained from the Materials Project database (MP-ID: mp-1199442, 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_Sc5RuCl9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.76650641
_cell_length_b 11.76650641
_cell_length_c 22.53564206
_cell_angle_alpha 105.13322633
_cell_angle_beta 105.13322633
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc5RuCl9
_chemical_formula_sum 'Sc40 Ru8 Cl72'
_cell_volume 2899.64049655
_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 0.47875499 0.36274753 0.31175719 1.0
Sc Sc1 1 0.83300220 0.44900966 0.31175719 1.0
Sc Sc2 1 0.86274753 0.33300220 0.81175719 1.0
Sc Sc3 1 0.94900966 0.97875499 0.81175719 1.0
Sc Sc4 1 0.52124501 0.63725247 0.68824281 1.0
Sc Sc5 1 0.16699780 0.55099034 0.68824281 1.0
Sc Sc6 1 0.13725247 0.66699780 0.18824281 1.0
Sc Sc7 1 0.05099034 0.02124501 0.18824281 1.0
Sc Sc8 1 0.10447323 0.59000195 0.32367383 1.0
Sc Sc9 1 0.21920060 0.23367187 0.32367383 1.0
Sc Sc10 1 0.09000195 0.71920060 0.82367383 1.0
Sc Sc11 1 0.73367187 0.60447323 0.82367383 1.0
Sc Sc12 1 0.89552677 0.40999805 0.67632617 1.0
Sc Sc13 1 0.78079940 0.76632813 0.67632617 1.0
Sc Sc14 1 0.90999805 0.28079940 0.17632617 1.0
Sc Sc15 1 0.26632813 0.39552677 0.17632617 1.0
Sc Sc16 1 0.39511508 0.63239915 0.30955084 1.0
Sc Sc17 1 0.91443576 0.17715169 0.30955084 1.0
Sc Sc18 1 0.13239915 0.41443576 0.80955084 1.0
Sc Sc19 1 0.67715169 0.89511508 0.80955084 1.0
Sc Sc20 1 0.60488492 0.36760085 0.69044916 1.0
Sc Sc21 1 0.08556424 0.82284831 0.69044916 1.0
Sc Sc22 1 0.86760085 0.58556424 0.19044916 1.0
Sc Sc23 1 0.32284831 0.10488492 0.19044916 1.0
Sc Sc24 1 0.35485851 0.50828370 0.42238851 1.0
Sc Sc25 1 0.06753000 0.41410481 0.42238851 1.0
Sc Sc26 1 0.00828370 0.56753000 0.92238851 1.0
Sc Sc27 1 0.91410481 0.85485851 0.92238851 1.0
Sc Sc28 1 0.64514149 0.49171630 0.57761149 1.0
Sc Sc29 1 0.93247000 0.58589519 0.57761149 1.0
Sc Sc30 1 0.99171630 0.43247000 0.07761149 1.0
Sc Sc31 1 0.08589519 0.14514149 0.07761149 1.0
Sc Sc32 1 0.56717784 0.91781165 0.43446150 1.0
Sc Sc33 1 0.86728365 0.01664985 0.43446150 1.0
Sc Sc34 1 0.41781165 0.36728365 0.93446150 1.0
Sc Sc35 1 0.51664985 0.06717784 0.93446150 1.0
Sc Sc36 1 0.43282216 0.08218835 0.56553850 1.0
Sc Sc37 1 0.13271635 0.98335015 0.56553850 1.0
Sc Sc38 1 0.58218835 0.63271635 0.06553850 1.0
Sc Sc39 1 0.48335015 0.93282216 0.06553850 1.0
Ru Ru40 1 0.27235888 0.44044646 0.30105302 1.0
Ru Ru41 1 0.02869415 0.36060656 0.30105302 1.0
Ru Ru42 1 0.94044646 0.52869415 0.80105302 1.0
Ru Ru43 1 0.86060656 0.77235888 0.80105302 1.0
Ru Ru44 1 0.72764112 0.55955354 0.69894698 1.0
Ru Ru45 1 0.97130585 0.63939344 0.69894698 1.0
Ru Ru46 1 0.05955354 0.47130585 0.19894698 1.0
Ru Ru47 1 0.13939344 0.22764112 0.19894698 1.0
Cl Cl48 1 0.45713760 0.28245712 0.18983128 1.0
Cl Cl49 1 0.73269368 0.40737416 0.18983128 1.0
Cl Cl50 1 0.78245712 0.23269368 0.68983128 1.0
Cl Cl51 1 0.90737416 0.95713760 0.68983128 1.0
Cl Cl52 1 0.54286240 0.71754288 0.81016872 1.0
Cl Cl53 1 0.26730632 0.59262584 0.81016872 1.0
Cl Cl54 1 0.21754288 0.76730632 0.31016872 1.0
Cl Cl55 1 0.09262584 0.04286240 0.31016872 1.0
Cl Cl56 1 0.17866052 0.62091067 0.44866908 1.0
Cl Cl57 1 0.27000856 0.32775841 0.44866908 1.0
Cl Cl58 1 0.12091067 0.77000856 0.94866908 1.0
Cl Cl59 1 0.82775841 0.67866052 0.94866908 1.0
Cl Cl60 1 0.82133948 0.37908933 0.55133092 1.0
Cl Cl61 1 0.72999144 0.67224159 0.55133092 1.0
Cl Cl62 1 0.87908933 0.22999144 0.05133092 1.0
Cl Cl63 1 0.17224159 0.32133948 0.05133092 1.0
Cl Cl64 1 0.55191356 0.41650831 0.43649520 1.0
Cl Cl65 1 0.88458164 0.51998690 0.43649520 1.0
Cl Cl66 1 0.91650831 0.38458164 0.93649520 1.0
Cl Cl67 1 0.01998690 0.05191356 0.93649520 1.0
Cl Cl68 1 0.44808644 0.58349169 0.56350480 1.0
Cl Cl69 1 0.11541836 0.48001310 0.56350480 1.0
Cl Cl70 1 0.08349169 0.61541836 0.06350480 1.0
Cl Cl71 1 0.98001310 0.94808644 0.06350480 1.0
Cl Cl72 1 0.42215964 0.14908927 0.31210135 1.0
Cl Cl73 1 0.88994171 0.66301209 0.31210135 1.0
Cl Cl74 1 0.64908927 0.38994171 0.81210135 1.0
Cl Cl75 1 0.16301209 0.92215964 0.81210135 1.0
Cl Cl76 1 0.57784036 0.85091073 0.68789865 1.0
Cl Cl77 1 0.11005829 0.33698791 0.68789865 1.0
Cl Cl78 1 0.35091073 0.61005829 0.18789865 1.0
Cl Cl79 1 0.83698791 0.07784036 0.18789865 1.0
Cl Cl80 1 0.50651915 0.84094506 0.31993310 1.0
Cl Cl81 1 0.81341395 0.97898804 0.31993310 1.0
Cl Cl82 1 0.34094506 0.31341395 0.81993310 1.0
Cl Cl83 1 0.47898804 0.00651915 0.81993310 1.0
Cl Cl84 1 0.49348085 0.15905494 0.68006690 1.0
Cl Cl85 1 0.18658605 0.02101196 0.68006690 1.0
Cl Cl86 1 0.65905494 0.68658605 0.18006690 1.0
Cl Cl87 1 0.52101196 0.99348085 0.18006690 1.0
Cl Cl88 1 0.46445694 0.71559001 0.43303842 1.0
Cl Cl89 1 0.96858149 0.21744842 0.43303842 1.0
Cl Cl90 1 0.21559001 0.46858149 0.93303842 1.0
Cl Cl91 1 0.71744842 0.96445694 0.93303842 1.0
Cl Cl92 1 0.53554306 0.28440999 0.56696158 1.0
Cl Cl93 1 0.03141851 0.78255158 0.56696158 1.0
Cl Cl94 1 0.78440999 0.53141851 0.06696158 1.0
Cl Cl95 1 0.28255158 0.03554306 0.06696158 1.0
Cl Cl96 1 0.59904644 0.54403947 0.31482296 1.0
Cl Cl97 1 0.71577652 0.27078349 0.31482296 1.0
Cl Cl98 1 0.04403947 0.21577652 0.81482296 1.0
Cl Cl99 1 0.77078349 0.09904644 0.81482296 1.0
Cl Cl100 1 0.40095356 0.45596053 0.68517704 1.0
Cl Cl101 1 0.28422348 0.72921651 0.68517704 1.0
Cl Cl102 1 0.95596053 0.78422348 0.18517704 1.0
Cl Cl103 1 0.22921651 0.90095356 0.18517704 1.0
Cl Cl104 1 0.38701716 0.02628941 0.44371511 1.0
Cl Cl105 1 0.05669795 0.91742569 0.44371511 1.0
Cl Cl106 1 0.52628941 0.55669795 0.94371511 1.0
Cl Cl107 1 0.41742569 0.88701716 0.94371511 1.0
Cl Cl108 1 0.61298284 0.97371059 0.55628489 1.0
Cl Cl109 1 0.94330205 0.08257431 0.55628489 1.0
Cl Cl110 1 0.47371059 0.44330205 0.05628489 1.0
Cl Cl111 1 0.58257431 0.11298284 0.05628489 1.0
Cl Cl112 1 0.76518946 0.83548717 0.44036456 1.0
Cl Cl113 1 0.67517510 0.10487739 0.44036456 1.0
Cl Cl114 1 0.33548717 0.17517510 0.94036456 1.0
Cl Cl115 1 0.60487739 0.26518946 0.94036456 1.0
Cl Cl116 1 0.23481054 0.16451283 0.55963544 1.0
Cl Cl117 1 0.32482490 0.89512261 0.55963544 1.0
Cl Cl118 1 0.66451283 0.82482490 0.05963544 1.0
Cl Cl119 1 0.39512261 0.73481054 0.05963544 1.0
