Mg3(GaRh)4

Alexandria ALEX

Alex-ID: agm005705175 · 空间群: Immm (#71)

Alexandria Database API

基础信息

化学式

Mg3(GaRh)4

Alex-ID

agm005705175

元素数

位点数

空间群

Immm (#71)

晶系

orthorhombic

体积

178.93

Å³

晶胞参数 a

3.0426

晶胞参数 b

7.9174

晶胞参数 c

8.5533

α 角

117.57

β 角

100.24

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Mg3(GaRh)4

3.00 · 27.3%

4.00 · 36.4%

能量与稳定性

凸包上方能量

0.0946

eV/atom

形成能

-0.5172

eV/atom

校正后总能量

-51.9961

原始总能量

-51.9961

电子结构

间接带隙

0.0000

直接带隙

0.0231

费米能级态密度

3.7176

总磁矩

0.0000

μB

其他信息

原型 ID

A3B4C4_23_spg71

分解产物

Mg2Ga3Rh2 Mg3(GaRh)2 MgGa3Rh4

计算时间

2023-06-29 21:00:43.095252

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: agm005705175).

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

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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 agm005705175
data_agm005705175
_cell_length_a     3.04256
_cell_length_b     7.91737
_cell_length_c     8.55335
_cell_angle_alpha  117.56942
_cell_angle_beta   100.24500
_cell_angle_gamma  90.00000
_cell_volume       178.93209
_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
  Mg1 Mg 0.90122 0.90122 0.80245 1.00000
  Mg2 Mg 0.09878 0.09878 0.19755 1.00000
  Mg3 Mg 0.00000 0.50000 0.00000 1.00000
  Ga1 Ga 0.66063 0.46284 0.32125 1.00000
  Ga2 Ga 0.33937 0.14159 0.67875 1.00000
  Ga3 Ga 0.33937 0.53716 0.67875 1.00000
  Ga4 Ga 0.66063 0.85841 0.32125 1.00000
  Rh1 Rh 0.75048 0.25048 0.50096 1.00000
  Rh2 Rh 0.24952 0.74952 0.49904 1.00000
  Rh3 Rh 0.50000 0.78478 0.00000 1.00000
  Rh4 Rh 0.50000 0.21522 1.00000 1.00000

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