GaMo(H4Ru)2

Alexandria ALEX

Alex-ID: agm007477467 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式

GaMo(H4Ru)2

Alex-ID

agm007477467

元素数

位点数

空间群

C2/m (#12)

晶系

monoclinic

体积

87.43

Å³

晶胞参数 a

4.6175

晶胞参数 b

4.6175

晶胞参数 c

6.7172

α 角

77.54

β 角

77.54

γ 角

38.83

组成

元素组成（原子分数）

组成信息

化学式

GaMo(H4Ru)2

1.00 · 8.3%

8.00 · 66.7%

2.00 · 16.7%

能量与稳定性

凸包上方能量

0.2412

eV/atom

形成能

0.1364

eV/atom

校正后总能量

-56.6938

原始总能量

-56.6938

电子结构

间接带隙

0.0000

直接带隙

0.0012

费米能级态密度

4.0175

总磁矩

1.0285

μB

其他信息

原型 ID

ABC2D8_38_spg12

分解产物

GaH3Ru MoH2Ru H2

计算时间

2024-10-14 14:44:14.201733

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: agm007477467).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm007477467
data_agm007477467
_cell_length_a     4.61752
_cell_length_b     4.61752
_cell_length_c     6.71721
_cell_angle_alpha  77.53854
_cell_angle_beta   77.53854
_cell_angle_gamma  38.83466
_cell_volume       87.42795
_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 0.00000 0.00000 0.00000 1.00000
  Mo1 Mo 0.50000 0.50000 0.50000 1.00000
  H1 H 0.07026 0.07026 0.33672 1.00000
  H2 H 0.31760 0.31760 0.89391 1.00000
  H3 H 0.92974 0.92974 0.66328 1.00000
  H4 H 0.68240 0.68240 0.10609 1.00000
  H5 H 0.40297 0.90658 0.62798 1.00000
  H6 H 0.59703 0.09342 0.37202 1.00000
  H7 H 0.90658 0.40297 0.62798 1.00000
  H8 H 0.09342 0.59703 0.37202 1.00000
  Ru1 Ru 0.72877 0.72877 0.80999 1.00000
  Ru2 Ru 0.27123 0.27123 0.19001 1.00000

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