AlAgBr4

Alexandria ALEX

Alex-ID: agm080986380 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

AlAgBr4

Alex-ID

agm080986380

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

1,464.35

Å³

晶胞参数 a

11.1550

晶胞参数 b

11.4245

晶胞参数 c

12.0260

α 角

84.86

β 角

73.69

γ 角

86.95

组成

元素组成（原子分数）

组成信息

化学式

AlAgBr4

6.00 · 16.7%

24.00 · 66.7%

能量与稳定性

凸包上方能量

0.0180

eV/atom

形成能

-0.8661

eV/atom

校正后总能量

-110.9109

原始总能量

-110.9108

电子结构

间接带隙

2.9297

直接带隙

2.9822

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

ABC4_4615_spg2

分解产物

AlAgBr4

计算时间

2025-02-22 18:44:50

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: agm080986380).

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 agm080986380
data_agm080986380
_cell_length_a     11.15499
_cell_length_b     11.42452
_cell_length_c     12.02603
_cell_angle_alpha  84.85923
_cell_angle_beta   73.68699
_cell_angle_gamma  86.94677
_cell_volume       1464.35325
_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
  Al1 Al 0.22190 0.02984 0.57070 1.00000
  Al2 Al 0.77810 0.97016 0.42930 1.00000
  Al3 Al 0.45821 0.74466 0.04651 1.00000
  Al4 Al 0.54179 0.25534 0.95349 1.00000
  Al5 Al 0.06947 0.48322 0.74430 1.00000
  Al6 Al 0.93053 0.51678 0.25570 1.00000
  Ag1 Ag 0.25076 0.48810 0.00266 1.00000
  Ag2 Ag 0.74924 0.51190 0.99734 1.00000
  Ag3 Ag 0.03287 0.76614 0.51569 1.00000
  Ag4 Ag 0.96713 0.23386 0.48431 1.00000
  Ag5 Ag 0.50386 0.96736 0.75008 1.00000
  Ag6 Ag 0.49614 0.03264 0.24992 1.00000
  Br1 Br 0.31245 0.09719 0.70553 1.00000
  Br2 Br 0.70615 0.85651 0.60527 1.00000
  Br3 Br 0.68755 0.90281 0.29447 1.00000
  Br4 Br 0.29385 0.14349 0.39473 1.00000
  Br5 Br 0.38592 0.56567 0.14622 1.00000
  Br6 Br 0.32501 0.25068 0.99296 1.00000
  Br7 Br 0.61408 0.43433 0.85378 1.00000
  Br8 Br 0.67499 0.74932 0.00704 1.00000
  Br9 Br 0.95314 0.66050 0.73689 1.00000
  Br10 Br 0.89169 0.60238 0.43059 1.00000
  Br11 Br 0.04686 0.33950 0.26311 1.00000
  Br12 Br 0.10831 0.39762 0.56941 1.00000
  Br13 Br 0.60015 0.23481 0.12647 1.00000
  Br14 Br 0.35816 0.89872 0.15624 1.00000
  Br15 Br 0.39985 0.76519 0.87353 1.00000
  Br16 Br 0.64184 0.10128 0.84376 1.00000
  Br17 Br 0.73434 0.16858 0.45897 1.00000
  Br18 Br 0.00572 0.06218 0.64628 1.00000
  Br19 Br 0.26566 0.83142 0.54103 1.00000
  Br20 Br 0.99428 0.93782 0.35372 1.00000
  Br21 Br 0.73500 0.48137 0.23276 1.00000
  Br22 Br 0.95607 0.36625 0.90482 1.00000
  Br23 Br 0.26500 0.51863 0.76724 1.00000
  Br24 Br 0.04393 0.63375 0.09518 1.00000

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