Hf11Ga10
传统材料 TRAMP-ID: mp-30703 · 空间群: I4/mmm (#139)
基础信息
化学式
Hf11Ga10
MP-ID
mp-30703
元素数
2
位点数
42
密度
11.4148
g/cm³
体积
774.09
ų
晶胞参数 a
10.3236
Å
晶胞参数 b
10.3236
Å
晶胞参数 c
10.3236
Å
α 角
120.33
°
β 角
120.33
°
γ 角
89.43
°
空间群
I4/mmm
点群
4/mmm
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 |
|---|---|---|---|
| 12.19 | 7.2636 | 4.0 | (1,-1,0) |
| 17.18 | 5.1615 | 1.5 | (2,0,-1) |
| 17.27 | 5.1362 | 1.4 | (1,-1,1) |
| 21.12 | 4.2074 | 3.2 | (2,0,-2) |
| 24.51 | 3.6318 | 12.4 | (2,-2,0) |
| 26.62 | 3.3484 | 2.9 | (3,0,-2) |
| 26.73 | 3.3345 | 22.0 | (2,-1,-2) |
| 27.24 | 3.2742 | 2.8 | (2,2,-3) |
| 27.40 | 3.2548 | 4.6 | (3,-1,-1) |
| 29.93 | 2.9849 | 5.5 | (3,1,-3) |
| 30.09 | 2.9702 | 3.9 | (3,-1,-2) |
| 31.71 | 2.8215 | 7.8 | (3,2,-3) |
| 31.91 | 2.8050 | 4.2 | (3,0,-3) |
| 32.00 | 2.7968 | 2.3 | (3,-2,-1) |
| 34.76 | 2.5808 | 3.8 | (4,0,-2) |
| 34.94 | 2.5681 | 33.5 | (2,-2,2) |
| 36.33 | 2.4729 | 100.0 | (3,2,-4) |
| 36.50 | 2.4618 | 91.9 | (4,-1,-2) |
| 36.58 | 2.4563 | 10.3 | (3,-2,-2) |
| 36.75 | 2.4453 | 11.1 | (3,3,-3) |
| 36.96 | 2.4318 | 27.0 | (4,0,-3) |
| 37.09 | 2.4239 | 43.0 | (3,-1,-3) |
| 37.13 | 2.4212 | 61.7 | (3,-3,0) |
| 38.86 | 2.3175 | 11.4 | (3,3,-4) |
能量属性
形成能/原子
-0.56840
eV/atom
能量/原子
-29.66808
eV/atom
凸包距离
0.0000
eV/atom
未修正能量
-29.6681
eV/atom
体积/原子
18.43
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
0.0000
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
Hf · 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
0.633
家族
Binary Alloy
基质元素
Hf · 0.524
关联任务
引用参考
Materials Project 官方页面
https://materialsproject.org/materials/mp-30703
参考引用
The crystal structure and related material properties of Hf11Ga10 were obtained from the Materials Project database (MP-ID: mp-30703, 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
|
拖拽旋转 · 滚轮缩放 · 右键平移
原始 CIF 数据
# generated using pymatgen
data_Hf11Ga10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.32357420
_cell_length_b 10.32357420
_cell_length_c 10.32357420
_cell_angle_alpha 120.32811278
_cell_angle_beta 120.32811278
_cell_angle_gamma 89.43262532
_symmetry_Int_Tables_number 1
_chemical_formula_structural Hf11Ga10
_chemical_formula_sum 'Hf22 Ga20'
_cell_volume 774.09268611
_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
Hf Hf0 1 0.32284039 0.32284039 0.00000000 1.0
Hf Hf1 1 0.67715961 0.67715961 -0.00000000 1.0
Hf Hf2 1 0.17517775 0.17517775 0.35035551 1.0
Hf Hf3 1 0.17517775 0.82482225 0.00000000 1.0
Hf Hf4 1 0.82482225 0.17517775 -0.00000000 1.0
Hf Hf5 1 0.82482225 0.82482225 0.64964449 1.0
Hf Hf6 1 0.43925326 0.18830161 0.25095164 1.0
Hf Hf7 1 0.18830161 0.93734997 0.74904836 1.0
Hf Hf8 1 0.18830161 0.43925326 0.25095164 1.0
Hf Hf9 1 0.56074674 0.81169839 0.74904836 1.0
Hf Hf10 1 0.06265003 0.81169839 0.25095164 1.0
Hf Hf11 1 0.81169839 0.06265003 0.25095164 1.0
Hf Hf12 1 0.81169839 0.56074674 0.74904836 1.0
Hf Hf13 1 0.93734997 0.18830161 0.74904836 1.0
Hf Hf14 1 0.73033820 0.39655838 0.33377982 1.0
Hf Hf15 1 0.39655838 0.06277957 0.66622018 1.0
Hf Hf16 1 0.39655838 0.73033820 0.33377982 1.0
Hf Hf17 1 0.26966180 0.60344162 0.66622018 1.0
Hf Hf18 1 0.93722043 0.60344162 0.33377982 1.0
Hf Hf19 1 0.60344162 0.93722043 0.33377982 1.0
Hf Hf20 1 0.60344162 0.26966180 0.66622018 1.0
Hf Hf21 1 0.06277957 0.39655838 0.66622018 1.0
Ga Ga22 1 0.75000000 0.25000000 0.50000000 1.0
Ga Ga23 1 0.25000000 0.75000000 0.50000000 1.0
Ga Ga24 1 0.10796474 0.10796474 0.00000000 1.0
Ga Ga25 1 0.89203526 0.89203526 -0.00000000 1.0
Ga Ga26 1 0.37298853 0.37298853 0.74597706 1.0
Ga Ga27 1 0.37298853 0.62701147 -0.00000000 1.0
Ga Ga28 1 0.62701147 0.37298853 -0.00000000 1.0
Ga Ga29 1 0.62701147 0.62701147 0.25402294 1.0
Ga Ga30 1 0.00000000 0.35678090 0.35678090 1.0
Ga Ga31 1 0.35678090 0.00000000 0.35678090 1.0
Ga Ga32 1 0.64321910 0.00000000 0.64321910 1.0
Ga Ga33 1 0.00000000 0.64321910 0.64321910 1.0
Ga Ga34 1 0.53333893 0.53333893 0.41315200 1.0
Ga Ga35 1 0.53333893 0.12018693 -0.00000000 1.0
Ga Ga36 1 0.12018693 0.53333893 -0.00000000 1.0
Ga Ga37 1 0.46666107 0.87981307 0.00000000 1.0
Ga Ga38 1 0.87981307 0.46666107 0.00000000 1.0
Ga Ga39 1 0.87981307 0.87981307 0.41315200 1.0
Ga Ga40 1 0.46666107 0.46666107 0.58684800 1.0
Ga Ga41 1 0.12018693 0.12018693 0.58684800 1.0
