Fe2Ag3Cl8

Alexandria ALEX

Alex-ID: agm005605786 · 空间群: Cmce (#64)

Alexandria Database API

基础信息

化学式

Fe2Ag3Cl8

Alex-ID

agm005605786

元素数

位点数

空间群

Cmce (#64)

晶系

orthorhombic

体积

645.43

Å³

晶胞参数 a

7.8638

晶胞参数 b

8.5737

晶胞参数 c

10.7727

α 角

90.00

β 角

90.00

γ 角

117.30

组成

元素组成（原子分数）

组成信息

化学式

Fe2Ag3Cl8

4.00 · 15.4%

6.00 · 23.1%

16.00 · 61.5%

能量与稳定性

凸包上方能量

0.0293

eV/atom

形成能

-0.9729

eV/atom

校正后总能量

-96.3153

原始总能量

-96.3153

电子结构

间接带隙

0.0000

直接带隙

0.0057

费米能级态密度

15.6537

总磁矩

18.0000

μB

其他信息

原型 ID

A2B3C8_25_spg64

分解产物

FeAgCl4 Ag

计算时间

2023-06-15 17:59:48.136677

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: agm005605786).

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 agm005605786
data_agm005605786
_cell_length_a     7.86380
_cell_length_b     8.57365
_cell_length_c     10.77272
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  117.29698
_cell_volume       645.43183
_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
  Fe1 Fe 0.62068 0.24136 0.11789 1.00000
  Fe2 Fe 0.87932 0.75864 0.61789 1.00000
  Fe3 Fe 0.12068 0.24136 0.38211 1.00000
  Fe4 Fe 0.37932 0.75864 0.88211 1.00000
  Ag1 Ag 0.61172 0.72344 0.25000 1.00000
  Ag2 Ag 0.50000 0.00000 0.50000 1.00000
  Ag3 Ag 0.88828 0.27656 0.75000 1.00000
  Ag4 Ag 0.11172 0.72344 0.25000 1.00000
  Ag5 Ag 0.00000 0.00000 0.00000 1.00000
  Ag6 Ag 0.38828 0.27656 0.75000 1.00000
  Cl1 Cl 0.61539 0.75283 0.99763 1.00000
  Cl2 Cl 0.63745 0.75283 0.50237 1.00000
  Cl3 Cl 0.00065 0.00129 0.74419 1.00000
  Cl4 Cl 0.76071 0.52142 0.74318 1.00000
  Cl5 Cl 0.49935 0.99871 0.24419 1.00000
  Cl6 Cl 0.73929 0.47858 0.24318 1.00000
  Cl7 Cl 0.11539 0.75283 0.50237 1.00000
  Cl8 Cl 0.86255 0.24717 0.00237 1.00000
  Cl9 Cl 0.13745 0.75283 0.99763 1.00000
  Cl10 Cl 0.88461 0.24717 0.49763 1.00000
  Cl11 Cl 0.99935 0.99871 0.25581 1.00000
  Cl12 Cl 0.50065 0.00129 0.75581 1.00000
  Cl13 Cl 0.23929 0.47858 0.25682 1.00000
  Cl14 Cl 0.26071 0.52142 0.75682 1.00000
  Cl15 Cl 0.36255 0.24717 0.49763 1.00000
  Cl16 Cl 0.38461 0.24717 0.00237 1.00000

获取直接链接