AgOs(BrF)3

Alexandria ALEX

Alex-ID: agm080737796 · 空间群: P2_13 (#198)

Alexandria Database API

基础信息

化学式

AgOs(BrF)3

Alex-ID

agm080737796

元素数

位点数

空间群

P2_13 (#198)

晶系

cubic

体积

919.41

Å³

晶胞参数 a

9.7238

晶胞参数 b

9.7238

晶胞参数 c

9.7238

α 角

90.00

β 角

90.00

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

AgOs(BrF)3

4.00 · 12.5%

12.00 · 37.5%

能量与稳定性

凸包上方能量

0.0069

eV/atom

形成能

-1.0656

eV/atom

校正后总能量

-127.5444

原始总能量

-127.5444

电子结构

间接带隙

0.7274

直接带隙

0.7320

费米能级态密度

-1.1445

总磁矩

11.8800

μB

其他信息

原型 ID

ABC3D3_59_spg198

分解产物

AgOsBr6 AgOsF6

计算时间

2025-02-23 12:15:56

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: agm080737796).

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 agm080737796
data_agm080737796
_cell_length_a     9.72383
_cell_length_b     9.72383
_cell_length_c     9.72383
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       919.41471
_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 0.77601 0.77601 0.77601 1.00000
  Ag2 Ag 0.72399 0.22399 0.27601 1.00000
  Ag3 Ag 0.22399 0.27601 0.72399 1.00000
  Ag4 Ag 0.27601 0.72399 0.22399 1.00000
  Os1 Os 0.43080 0.43080 0.43080 1.00000
  Os2 Os 0.06920 0.56920 0.93080 1.00000
  Os3 Os 0.56920 0.93080 0.06920 1.00000
  Os4 Os 0.93080 0.06920 0.56920 1.00000
  Br1 Br 0.47717 0.38037 0.67392 1.00000
  Br2 Br 0.02283 0.61963 0.17392 1.00000
  Br3 Br 0.52283 0.88037 0.82608 1.00000
  Br4 Br 0.97717 0.11963 0.32608 1.00000
  Br5 Br 0.67392 0.47717 0.38037 1.00000
  Br6 Br 0.17392 0.02283 0.61963 1.00000
  Br7 Br 0.82608 0.52283 0.88037 1.00000
  Br8 Br 0.32608 0.97717 0.11963 1.00000
  Br9 Br 0.38037 0.67392 0.47717 1.00000
  Br10 Br 0.61963 0.17392 0.02283 1.00000
  Br11 Br 0.88037 0.82608 0.52283 1.00000
  Br12 Br 0.11963 0.32608 0.97717 1.00000
  F1 F 0.25947 0.61845 0.96314 1.00000
  F2 F 0.24053 0.38155 0.46314 1.00000
  F3 F 0.74053 0.11845 0.53686 1.00000
  F4 F 0.75947 0.88155 0.03686 1.00000
  F5 F 0.96314 0.25947 0.61845 1.00000
  F6 F 0.46314 0.24053 0.38155 1.00000
  F7 F 0.53686 0.74053 0.11845 1.00000
  F8 F 0.03686 0.75947 0.88155 1.00000
  F9 F 0.61845 0.96314 0.25947 1.00000
  F10 F 0.38155 0.46314 0.24053 1.00000
  F11 F 0.11845 0.53686 0.74053 1.00000
  F12 F 0.88155 0.03686 0.75947 1.00000

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