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Ga3Co4B2Ru3

Alexandria ALEX

Alex-ID: agm004491850 · 空间群: Immm (#71)

基础信息

化学式
Ga3Co4B2Ru3
Alex-ID
agm004491850
元素数
4
位点数
12
空间群
Immm (#71)
晶系
orthorhombic
体积
153.94
ų
晶胞参数 a
3.7890
Å
晶胞参数 b
4.0170
Å
晶胞参数 c
10.4840
Å
α 角
101.04
°
β 角
100.41
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Ga3Co4B2Ru3
Ga
3.00 · 25.0%
Co
4.00 · 33.3%
B
2.00 · 16.7%
Ru
3.00 · 25.0%

能量与稳定性

凸包上方能量
0.2784
eV/atom
形成能
-0.0073
eV/atom
校正后总能量
-78.8529
eV
原始总能量
-78.8529
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0080
eV
费米能级态密度
12.0343
总磁矩
2.0922
μB

其他信息

原型 ID

A2B3C3D4_1_spg44

分解产物

Ga2Ru Ru CoB Co

计算时间

2022-06-17 18:49:06.268649

引用参考

Alexandria 官方页面
https://alexandria.icams.rub.de/
参考引用

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004491850).

文献引用

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

晶体结构 3D 渲染

加载 3D 结构...

样式: Ball & Stick
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm004491850
data_agm004491850
_cell_length_a     3.78901
_cell_length_b     4.01701
_cell_length_c     10.48395
_cell_angle_alpha  101.04496
_cell_angle_beta   100.41085
_cell_angle_gamma  90.00000
_cell_volume       153.93814
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Ga1 Ga 0.50236 0.50000 1.00000 1.00000
  Ga2 Ga 0.32098 0.31863 0.63726 1.00000
  Ga3 Ga 0.68372 0.68137 0.36274 1.00000
  Co1 Co 0.40515 0.90285 0.80571 1.00000
  Co2 Co 0.20276 0.20045 0.40090 1.00000
  Co3 Co 0.80186 0.79955 0.59910 1.00000
  Co4 Co 0.59944 0.09715 0.19429 1.00000
  B1 B 0.10672 0.10443 0.20885 1.00000
  B2 B 0.89787 0.89557 0.79115 1.00000
  Ru1 Ru 0.00231 0.00000 0.00000 1.00000
  Ru2 Ru 0.09920 0.59686 0.19372 1.00000
  Ru3 Ru 0.90548 0.40314 0.80628 1.00000
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