Sc11Ga10
传统材料 TRAMP-ID: mp-1209233 · 空间群: I4/mmm (#139)
基础信息
化学式
Sc11Ga10
MP-ID
mp-1209233
元素数
2
位点数
42
密度
4.7761
g/cm³
体积
828.68
ų
晶胞参数 a
10.6214
Å
晶胞参数 b
10.6214
Å
晶胞参数 c
10.6214
Å
α 角
121.39
°
β 角
121.39
°
γ 角
87.61
°
空间群
I4/mmm
点群
4/mmm
晶体系统
Tetragonal
Bravais 格子
tI
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 |
|---|---|---|---|
| 10.28 | 8.6051 | 9.6 | (1,0,0) |
| 11.54 | 7.6657 | 2.8 | (1,1,-1) |
| 12.04 | 7.3519 | 1.1 | (0,0,1) |
| 16.71 | 5.3061 | 1.1 | (1,1,0) |
| 19.95 | 4.4496 | 1.5 | (1,0,1) |
| 20.64 | 4.3025 | 11.1 | (2,0,0) |
| 23.21 | 3.8329 | 3.6 | (2,2,-2) |
| 24.21 | 3.6760 | 8.4 | (0,0,2) |
| 25.91 | 3.4393 | 9.5 | (2,1,0) |
| 26.22 | 3.3987 | 6.5 | (2,2,-1) |
| 26.36 | 3.3804 | 18.2 | (2,-1,1) |
| 26.90 | 3.3146 | 4.5 | (1,1,1) |
| 27.12 | 3.2879 | 3.2 | (1,-1,2) |
| 30.39 | 2.9411 | 2.0 | (3,2,-2) |
| 31.18 | 2.8684 | 1.3 | (3,0,0) |
| 34.51 | 2.5993 | 25.8 | (2,-2,2) |
| 35.06 | 2.5598 | 55.0 | (3,2,-1) |
| 35.12 | 2.5552 | 26.9 | (3,3,-3) |
| 35.75 | 2.5114 | 100.0 | (2,1,1) |
| 35.99 | 2.4955 | 48.2 | (3,1,0) |
| 36.10 | 2.4883 | 4.5 | (2,-1,2) |
| 36.50 | 2.4616 | 52.9 | (3,-1,1) |
| 36.67 | 2.4507 | 56.9 | (0,0,3) |
| 37.25 | 2.4136 | 4.9 | (3,3,-2) |
能量属性
形成能/原子
-0.64217
eV/atom
能量/原子
-12.06175
eV/atom
凸包距离
0.0257
eV/atom
未修正能量
-12.0617
eV/atom
体积/原子
19.73
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
0.0008
μB
磁有序
Unknown
磁性位点数
0
磁化强度/体积
0.000000
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
Sc · 0.524
元素家族
N/A
溶质分数
0.476
间隙分数
0.000
ROM 混合特征雷达
评级与分类
评级 Tier
A
评分
0.616
家族
Binary Alloy
基质元素
Sc · 0.524
关联任务
引用参考
Materials Project 官方页面
https://materialsproject.org/materials/mp-1209233
参考引用
The crystal structure and related material properties of Sc11Ga10 were obtained from the Materials Project database (MP-ID: mp-1209233, 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_Sc11Ga10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.62139201
_cell_length_b 10.62139201
_cell_length_c 10.62139201
_cell_angle_alpha 121.39153962
_cell_angle_beta 121.39153962
_cell_angle_gamma 87.60622057
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc11Ga10
_chemical_formula_sum 'Sc22 Ga20'
_cell_volume 828.67777769
_cell_formula_units_Z 2
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 0.16691312 0.16691312 -0.00000000 1.0
Sc Sc1 1 0.83308688 0.83308688 -0.00000000 1.0
Sc Sc2 1 0.32177408 0.32177408 0.64354817 1.0
Sc Sc3 1 0.67822592 0.67822592 0.35645183 1.0
Sc Sc4 1 0.32177408 0.67822592 -0.00000000 1.0
Sc Sc5 1 0.67822592 0.32177408 -0.00000000 1.0
Sc Sc6 1 0.43205450 0.10474327 0.32730923 1.0
Sc Sc7 1 0.56794550 0.89525673 0.67269077 1.0
Sc Sc8 1 0.77743404 0.10474327 0.67269077 1.0
Sc Sc9 1 0.10474327 0.77743404 0.67269077 1.0
Sc Sc10 1 0.22256596 0.89525673 0.32730923 1.0
Sc Sc11 1 0.89525673 0.22256596 0.32730923 1.0
Sc Sc12 1 0.10474327 0.43205450 0.32730923 1.0
Sc Sc13 1 0.89525673 0.56794550 0.67269077 1.0
Sc Sc14 1 0.56069238 0.31446575 0.24622663 1.0
Sc Sc15 1 0.43930762 0.68553425 0.75377337 1.0
Sc Sc16 1 0.06824111 0.31446575 0.75377337 1.0
Sc Sc17 1 0.31446575 0.06824111 0.75377337 1.0
Sc Sc18 1 0.93175889 0.68553425 0.24622663 1.0
Sc Sc19 1 0.68553425 0.93175889 0.24622663 1.0
Sc Sc20 1 0.31446575 0.56069238 0.24622663 1.0
Sc Sc21 1 0.68553425 0.43930762 0.75377337 1.0
Ga Ga22 1 0.38334629 0.38334629 0.41303198 1.0
Ga Ga23 1 0.61665371 0.61665371 0.58696802 1.0
Ga Ga24 1 0.97031432 0.97031432 0.58696802 1.0
Ga Ga25 1 0.38334629 0.97031432 0.00000000 1.0
Ga Ga26 1 0.02968568 0.61665371 0.00000000 1.0
Ga Ga27 1 0.02968568 0.02968568 0.41303198 1.0
Ga Ga28 1 0.61665371 0.02968568 -0.00000000 1.0
Ga Ga29 1 0.97031432 0.38334629 -0.00000000 1.0
Ga Ga30 1 0.39669623 0.39669623 0.00000000 1.0
Ga Ga31 1 0.60330377 0.60330377 -0.00000000 1.0
Ga Ga32 1 0.12449870 0.12449870 0.24899641 1.0
Ga Ga33 1 0.87550130 0.87550130 0.75100359 1.0
Ga Ga34 1 0.12449870 0.87550130 -0.00000000 1.0
Ga Ga35 1 0.87550130 0.12449870 0.00000000 1.0
Ga Ga36 1 0.75000000 0.25000000 0.50000000 1.0
Ga Ga37 1 0.25000000 0.75000000 0.50000000 1.0
Ga Ga38 1 0.50000000 0.13165396 0.63165396 1.0
Ga Ga39 1 0.50000000 0.86834604 0.36834604 1.0
Ga Ga40 1 0.13165396 0.50000000 0.63165396 1.0
Ga Ga41 1 0.86834604 0.50000000 0.36834604 1.0
