MgCd3Ga2(AgS4)2

Alexandria ALEX

Alex-ID: agm010734893 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

MgCd3Ga2(AgS4)2

Alex-ID

agm010734893

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

378.97

Å³

晶胞参数 a

6.6537

晶胞参数 b

6.9466

晶胞参数 c

8.1991

α 角

90.15

β 角

90.03

γ 角

89.98

组成

元素组成（原子分数）

组成信息

化学式

MgCd3Ga2(AgS4)2

1.00 · 6.3%

3.00 · 18.8%

2.00 · 12.5%

8.00 · 50.0%

能量与稳定性

凸包上方能量

0.0012

eV/atom

形成能

-1.0021

eV/atom

校正后总能量

-65.1799

原始总能量

-59.8722

电子结构

间接带隙

1.3166

直接带隙

1.3166

费米能级态密度

-0.0003

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C2D3E8_17_spg1

分解产物

GaAgS2 Cd2GaAgS4 MgS

计算时间

2024-04-07 15:40:01

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: agm010734893).

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 agm010734893
data_agm010734893
_cell_length_a     6.65372
_cell_length_b     6.94659
_cell_length_c     8.19911
_cell_angle_alpha  90.14904
_cell_angle_beta   90.02502
_cell_angle_gamma  89.98278
_cell_volume       378.96681
_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 0.99761 0.82425 0.24858 1.00000
  Cd1 Cd 0.99666 0.82355 0.75355 1.00000
  Cd2 Cd 0.49443 0.17128 0.25126 1.00000
  Cd3 Cd 0.49477 0.17468 0.74641 1.00000
  Ga1 Ga 0.49965 0.67716 0.50009 1.00000
  Ga2 Ga 0.99887 0.32254 0.00007 1.00000
  Ag1 Ag 0.00126 0.34565 0.49277 1.00000
  Ag2 Ag 0.49462 0.66067 0.00717 1.00000
  S1 S 0.15310 0.68667 0.49330 1.00000
  S2 S 0.65248 0.32266 0.99995 1.00000
  S3 S 0.61430 0.36449 0.49858 1.00000
  S4 S 0.10932 0.63813 0.00797 1.00000
  S5 S 0.62604 0.82425 0.26991 1.00000
  S6 S 0.61005 0.82193 0.73690 1.00000
  S7 S 0.10968 0.16362 0.23029 1.00000
  S8 S 0.10957 0.17847 0.76320 1.00000

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