Ba8Ga7
传统材料 TRAMP-ID: mp-30429 · 空间群: P2_13 (#198)
基础信息
化学式
Ba8Ga7
MP-ID
mp-30429
元素数
2
位点数
60
密度
4.7252
g/cm³
体积
2,230.37
ų
晶胞参数 a
13.0655
Å
晶胞参数 b
13.0655
Å
晶胞参数 c
13.0655
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°
空间群
P2_13
点群
23
晶体系统
Cubic
Bravais 格子
cP
稳定性
Yes
堆积分数
0.5236
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 |
|---|---|---|---|
| 9.57 | 9.2387 | 1.1 | (1,1,0) |
| 11.73 | 7.5434 | 3.6 | (1,1,1) |
| 13.55 | 6.5327 | 4.5 | (2,0,0) |
| 15.16 | 5.8431 | 4.2 | (2,1,0) |
| 19.21 | 4.6194 | 2.2 | (2,2,0) |
| 20.39 | 4.3552 | 4.2 | (2,2,1) |
| 21.51 | 4.1317 | 1.1 | (3,1,0) |
| 22.57 | 3.9394 | 1.6 | (3,1,1) |
| 23.59 | 3.7717 | 37.9 | (2,2,2) |
| 24.57 | 3.6237 | 19.9 | (3,2,0) |
| 25.51 | 3.4919 | 76.1 | (3,2,1) |
| 27.30 | 3.2664 | 27.7 | (4,0,0) |
| 28.16 | 3.1688 | 100.0 | (3,2,2) |
| 28.99 | 3.0796 | 80.2 | (4,1,1) |
| 29.81 | 2.9974 | 2.4 | (3,3,1) |
| 30.60 | 2.9215 | 31.5 | (4,2,0) |
| 31.38 | 2.8511 | 30.2 | (4,2,1) |
| 32.13 | 2.7856 | 8.7 | (3,3,2) |
| 33.60 | 2.6670 | 13.3 | (4,2,2) |
| 34.32 | 2.6131 | 23.2 | (4,3,0) |
| 35.02 | 2.5624 | 52.7 | (5,1,0) |
| 35.71 | 2.5145 | 5.5 | (3,3,3) |
| 37.05 | 2.4262 | 43.7 | (4,3,2) |
| 37.71 | 2.3854 | 1.3 | (5,2,1) |
能量属性
形成能/原子
-0.37114
eV/atom
能量/原子
-2.80770
eV/atom
凸包距离
0.0000
eV/atom
未修正能量
-19.8873
eV/atom
体积/原子
37.17
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
11.5565
μB
磁有序
Unknown
磁性位点数
0
磁化强度/体积
0.005180
μB/ų
弹性属性
弹性数据暂不开放
特征分析
组成概览
元素组成（原子分数）
组成信息
主元 / 基质元素
Ba · 0.533
元素家族
N/A
溶质分数
0.467
间隙分数
0.000
传统材料特征
ROM 混合特征雷达
评级与分类
评级 Tier
A
评分
0.637
家族
Binary Alloy
基质元素
Ba · 0.533
关联任务
引用参考
Materials Project 官方页面
https://materialsproject.org/materials/mp-30429
参考引用
The crystal structure and related material properties of Ba8Ga7 were obtained from the Materials Project database (MP-ID: mp-30429, 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_Ba8Ga7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.06548146
_cell_length_b 13.06548146
_cell_length_c 13.06548146
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba8Ga7
_chemical_formula_sum 'Ba32 Ga28'
_cell_volume 2230.36660604
_cell_formula_units_Z 4
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
Ba Ba0 1 0.81259735 0.81259735 0.81259735 1.0
Ba Ba1 1 0.68740265 0.18740265 0.31259735 1.0
Ba Ba2 1 0.31259735 0.68740265 0.18740265 1.0
Ba Ba3 1 0.18740265 0.31259735 0.68740265 1.0
Ba Ba4 1 0.18785230 0.18785230 0.18785230 1.0
Ba Ba5 1 0.31214770 0.81214770 0.68785230 1.0
Ba Ba6 1 0.68785230 0.31214770 0.81214770 1.0
Ba Ba7 1 0.81214770 0.68785230 0.31214770 1.0
Ba Ba8 1 0.79534837 0.55646416 0.00137420 1.0
Ba Ba9 1 0.00137420 0.79534837 0.55646416 1.0
Ba Ba10 1 0.55646416 0.00137420 0.79534837 1.0
Ba Ba11 1 0.94353584 0.99862580 0.29534837 1.0
Ba Ba12 1 0.50137420 0.70465163 0.44353584 1.0
Ba Ba13 1 0.44353584 0.50137420 0.70465163 1.0
Ba Ba14 1 0.49862580 0.20465163 0.05646416 1.0
Ba Ba15 1 0.99862580 0.29534837 0.94353584 1.0
Ba Ba16 1 0.05646416 0.49862580 0.20465163 1.0
Ba Ba17 1 0.29534837 0.94353584 0.99862580 1.0
Ba Ba18 1 0.20465163 0.05646416 0.49862580 1.0
Ba Ba19 1 0.70465163 0.44353584 0.50137420 1.0
Ba Ba20 1 0.52022592 0.70512882 0.93852608 1.0
Ba Ba21 1 0.93852608 0.52022592 0.70512882 1.0
Ba Ba22 1 0.70512882 0.93852608 0.52022592 1.0
Ba Ba23 1 0.79487118 0.06147392 0.02022592 1.0
Ba Ba24 1 0.43852608 0.97977408 0.29487118 1.0
Ba Ba25 1 0.29487118 0.43852608 0.97977408 1.0
Ba Ba26 1 0.56147392 0.47977408 0.20512882 1.0
Ba Ba27 1 0.06147392 0.02022592 0.79487118 1.0
Ba Ba28 1 0.20512882 0.56147392 0.47977408 1.0
Ba Ba29 1 0.02022592 0.79487118 0.06147392 1.0
Ba Ba30 1 0.47977408 0.20512882 0.56147392 1.0
Ba Ba31 1 0.97977408 0.29487118 0.43852608 1.0
Ga Ga32 1 0.43097209 0.43097209 0.43097209 1.0
Ga Ga33 1 0.06902791 0.56902791 0.93097209 1.0
Ga Ga34 1 0.93097209 0.06902791 0.56902791 1.0
Ga Ga35 1 0.56902791 0.93097209 0.06902791 1.0
Ga Ga36 1 0.76169435 0.19267226 0.57631856 1.0
Ga Ga37 1 0.57631856 0.76169435 0.19267226 1.0
Ga Ga38 1 0.19267226 0.57631856 0.76169435 1.0
Ga Ga39 1 0.30732774 0.42368144 0.26169435 1.0
Ga Ga40 1 0.07631856 0.73830565 0.80732774 1.0
Ga Ga41 1 0.80732774 0.07631856 0.73830565 1.0
Ga Ga42 1 0.92368144 0.23830565 0.69267226 1.0
Ga Ga43 1 0.42368144 0.26169435 0.30732774 1.0
Ga Ga44 1 0.69267226 0.92368144 0.23830565 1.0
Ga Ga45 1 0.26169435 0.30732774 0.42368144 1.0
Ga Ga46 1 0.23830565 0.69267226 0.92368144 1.0
Ga Ga47 1 0.73830565 0.80732774 0.07631856 1.0
Ga Ga48 1 0.74349960 0.68758963 0.58213975 1.0
Ga Ga49 1 0.58213975 0.74349960 0.68758963 1.0
Ga Ga50 1 0.68758963 0.58213975 0.74349960 1.0
Ga Ga51 1 0.81241037 0.41786025 0.24349960 1.0
Ga Ga52 1 0.08213975 0.75650040 0.31241037 1.0
Ga Ga53 1 0.31241037 0.08213975 0.75650040 1.0
Ga Ga54 1 0.91786025 0.25650040 0.18758963 1.0
Ga Ga55 1 0.41786025 0.24349960 0.81241037 1.0
Ga Ga56 1 0.18758963 0.91786025 0.25650040 1.0
Ga Ga57 1 0.24349960 0.81241037 0.41786025 1.0
Ga Ga58 1 0.25650040 0.18758963 0.91786025 1.0
Ga Ga59 1 0.75650040 0.31241037 0.08213975 1.0
