CsMgGaCo2Si3(O5F)2

Alexandria ALEX

Alex-ID: agm010263295 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

CsMgGaCo2Si3(O5F)2

Alex-ID

agm010263295

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

279.96

Å³

晶胞参数 a

5.3794

晶胞参数 b

5.3857

晶胞参数 c

11.3035

α 角

99.21

β 角

85.63

γ 角

120.00

组成

元素组成（原子分数）

组成信息

化学式

CsMgGaCo2Si3(O5F)2

1.00 · 5.0%

2.00 · 10.0%

3.00 · 15.0%

10.00 · 50.0%

2.00 · 10.0%

能量与稳定性

凸包上方能量

0.0016

eV/atom

形成能

-2.7934

eV/atom

校正后总能量

-144.2874

原始总能量

-133.5165

电子结构

间接带隙

2.8271

直接带隙

2.8275

费米能级态密度

0.0000

总磁矩

6.0298

μB

其他信息

原型 ID

ABCD2E2F3G10_0_spg1

分解产物

CsGaSi3O8 Cs2Ga2Si3O10 Co2SiO4 MgF2

计算时间

2024-12-28 07:56:11

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: agm010263295).

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 agm010263295
data_agm010263295
_cell_length_a     5.37940
_cell_length_b     5.38567
_cell_length_c     11.30352
_cell_angle_alpha  99.21182
_cell_angle_beta   85.63303
_cell_angle_gamma  119.99585
_cell_volume       279.95899
_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
  Cs1 Cs 0.99930 0.50360 0.01447 1.00000
  Mg1 Mg 0.33739 0.66351 0.49716 1.00000
  Ga1 Ga 0.66942 0.91792 0.24774 1.00000
  Co1 Co 0.00092 0.00772 0.49843 1.00000
  Co2 Co 0.65470 0.32342 0.49715 1.00000
  Si1 Si 0.33478 0.24877 0.24286 1.00000
  Si2 Si 0.32992 0.08110 0.74935 1.00000
  Si3 Si 0.66306 0.74580 0.74884 1.00000
  O1 O 0.02262 0.99305 0.18895 1.00000
  O2 O 0.99694 0.93201 0.80233 1.00000
  O3 O 0.57281 0.15711 0.19015 1.00000
  O4 O 0.40922 0.54324 0.18996 1.00000
  O5 O 0.49771 0.93198 0.80180 1.00000
  O6 O 0.49775 0.43207 0.80316 1.00000
  O7 O 0.66710 0.97172 0.41368 1.00000
  O8 O 0.33284 0.30155 0.39425 1.00000
  O9 O 0.32851 0.03144 0.60381 1.00000
  O10 O 0.65939 0.69416 0.60333 1.00000
  F1 F 0.00616 0.63657 0.41367 1.00000
  F2 F 0.01947 0.38326 0.59893 1.00000

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