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Mg2CdGaAg5

Alexandria ALEX

Alex-ID: agm005154809 · 空间群: I4/mcm (#140)

基础信息

化学式
Mg2CdGaAg5
Alex-ID
agm005154809
元素数
4
位点数
18
空间群
I4/mcm (#140)
晶系
tetragonal
体积
359.82
ų
晶胞参数 a
7.9551
Å
晶胞参数 b
7.9551
Å
晶胞参数 c
7.9981
Å
α 角
119.82
°
β 角
119.82
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Mg2CdGaAg5
Mg
4.00 · 22.2%
Cd
2.00 · 11.1%
Ga
2.00 · 11.1%
Ag
10.00 · 55.6%

能量与稳定性

凸包上方能量
0.2179
eV/atom
形成能
0.0661
eV/atom
校正后总能量
-41.6071
eV
原始总能量
-41.6071
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0292
eV
费米能级态密度
5.4641
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D5_275_spg140

分解产物

MgCd2Ag3 MgAg3 Ga4Ag3 Mg2CdAg3

计算时间

2023-01-16 04:23:35.054149

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: agm005154809).

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 agm005154809
data_agm005154809
_cell_length_a     7.95509
_cell_length_b     7.95509
_cell_length_c     7.99812
_cell_angle_alpha  119.82219
_cell_angle_beta   119.82219
_cell_angle_gamma  90.00000
_cell_volume       359.81602
_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 0.11863 0.38137 0.00000 1.00000
  Mg2 Mg 0.61863 0.11863 0.00000 1.00000
  Mg3 Mg 0.38137 0.88137 1.00000 1.00000
  Mg4 Mg 0.88137 0.61863 0.00000 1.00000
  Cd1 Cd 0.25000 0.25000 0.50000 1.00000
  Cd2 Cd 0.75000 0.75000 0.50000 1.00000
  Ga1 Ga 0.25000 0.75000 0.50000 1.00000
  Ga2 Ga 0.75000 0.25000 0.50000 1.00000
  Ag1 Ag 0.93956 0.43956 0.26591 1.00000
  Ag2 Ag 0.67365 0.17365 0.73409 1.00000
  Ag3 Ag 0.06044 0.56044 0.73409 1.00000
  Ag4 Ag 0.17365 0.06044 0.73409 1.00000
  Ag5 Ag 0.56044 0.67365 0.73409 1.00000
  Ag6 Ag 0.82635 0.93956 0.26591 1.00000
  Ag7 Ag 0.43956 0.32635 0.26591 1.00000
  Ag8 Ag 0.32635 0.82635 0.26591 1.00000
  Ag9 Ag 0.50000 0.50000 0.00000 1.00000
  Ag10 Ag 0.00000 0.00000 0.00000 1.00000
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