Mg5Ga5Ag2

Alexandria ALEX

Alex-ID: agm005651663 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式

Mg5Ga5Ag2

Alex-ID

agm005651663

元素数

位点数

空间群

C2/m (#12)

晶系

monoclinic

体积

234.12

Å³

晶胞参数 a

4.4123

晶胞参数 b

7.6416

晶胞参数 c

7.7080

α 角

75.17

β 角

73.37

γ 角

73.22

组成

元素组成（原子分数）

组成信息

化学式

Mg5Ga5Ag2

5.00 · 41.7%

2.00 · 16.7%

能量与稳定性

凸包上方能量

0.0534

eV/atom

形成能

-0.1207

eV/atom

校正后总能量

-30.2702

原始总能量

-30.2702

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

3.9985

总磁矩

0.0000

μB

其他信息

原型 ID

A2B5C5_18_spg12

分解产物

Mg4GaAg3 Mg2Ga5 MgGa

计算时间

2023-06-19 03:10:42.285150

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: agm005651663).

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 agm005651663
data_agm005651663
_cell_length_a     4.41234
_cell_length_b     7.64160
_cell_length_c     7.70796
_cell_angle_alpha  75.17352
_cell_angle_beta   73.36822
_cell_angle_gamma  73.21953
_cell_volume       234.12432
_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 0.50000 0.50000 0.50000 1.00000
  Mg2 Mg 0.40473 0.28640 0.90413 1.00000
  Mg3 Mg 0.31701 0.03488 0.33111 1.00000
  Mg4 Mg 0.68299 0.96512 0.66889 1.00000
  Mg5 Mg 0.59527 0.71360 0.09587 1.00000
  Ga1 Ga 0.93145 0.78008 0.35702 1.00000
  Ga2 Ga 0.22696 0.70933 0.83675 1.00000
  Ga3 Ga 0.77304 0.29067 0.16325 1.00000
  Ga4 Ga 0.06855 0.21992 0.64298 1.00000
  Ga5 Ga 0.00000 0.00000 0.00000 1.00000
  Ag1 Ag 0.85023 0.55227 0.74727 1.00000
  Ag2 Ag 0.14977 0.44773 0.25273 1.00000

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