Ag3AsF12

Alexandria ALEX

Alex-ID: agm005252045 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

Ag3AsF12

Alex-ID

agm005252045

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

251.52

Å³

晶胞参数 a

5.4311

晶胞参数 b

5.7648

晶胞参数 c

8.0775

α 角

84.68

β 角

87.59

γ 角

88.50

组成

元素组成（原子分数）

组成信息

化学式

Ag3AsF12

3.00 · 18.8%

1.00 · 6.3%

12.00 · 75.0%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-1.8200

eV/atom

校正后总能量

-59.3786

原始总能量

-59.3786

电子结构

间接带隙

0.1468

直接带隙

0.1495

费米能级态密度

2.5566

总磁矩

0.0000

μB

其他信息

原型 ID

AB3C12_6_spg1

分解产物

Ag3AsF12

计算时间

2023-05-07 02:54:05.688393

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: agm005252045).

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 agm005252045
data_agm005252045
_cell_length_a     5.43114
_cell_length_b     5.76479
_cell_length_c     8.07750
_cell_angle_alpha  84.67507
_cell_angle_beta   87.59217
_cell_angle_gamma  88.49750
_cell_volume       251.52434
_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
  Ag1 Ag 0.00000 0.00000 0.00000 1.00000
  Ag2 Ag 0.50000 0.50000 0.50000 1.00000
  Ag3 Ag 0.00000 0.00000 0.50000 1.00000
  As1 As 0.50000 0.50000 0.00000 1.00000
  F1 F 0.07586 0.99520 0.25226 1.00000
  F2 F 0.81733 0.33847 0.44033 1.00000
  F3 F 0.74522 0.64908 0.08118 1.00000
  F4 F 0.66971 0.49112 0.81017 1.00000
  F5 F 0.63666 0.22616 0.07462 1.00000
  F6 F 0.65916 0.80651 0.45826 1.00000
  F7 F 0.34084 0.19349 0.54174 1.00000
  F8 F 0.36334 0.77384 0.92538 1.00000
  F9 F 0.33029 0.50888 0.18983 1.00000
  F10 F 0.25478 0.35092 0.91882 1.00000
  F11 F 0.18267 0.66153 0.55967 1.00000
  F12 F 0.92414 0.00480 0.74774 1.00000

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