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Ac6As2Rh3Br

Alexandria ALEX

Alex-ID: agm004597482 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
Ac6As2Rh3Br
Alex-ID
agm004597482
元素数
4
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
376.32
ų
晶胞参数 a
4.3737
Å
晶胞参数 b
9.1452
Å
晶胞参数 c
10.0498
Å
α 角
106.03
°
β 角
102.57
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
Ac6As2Rh3Br
Ac
6.00 · 50.0%
As
2.00 · 16.7%
Rh
3.00 · 25.0%
Br
1.00 · 8.3%

能量与稳定性

凸包上方能量
0.1113
eV/atom
形成能
-1.0133
eV/atom
校正后总能量
-69.8368
eV
原始总能量
-69.8368
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0430
eV
费米能级态密度
4.7904
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3D6_28_spg12

分解产物

Ac6As5Br Ac2RhBr AcRh

计算时间

2022-06-26 07:09:06.746858

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: agm004597482).

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
原始 CIF 数据 
# CIF generated by HEAS from Alexandria entry agm004597482
data_agm004597482
_cell_length_a     4.37370
_cell_length_b     9.14522
_cell_length_c     10.04978
_cell_angle_alpha  106.02843
_cell_angle_beta   102.56821
_cell_angle_gamma  90.00000
_cell_volume       376.31697
_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
  Ac1 Ac 0.32378 0.92565 0.64755 1.00000
  Ac2 Ac 0.66431 0.58542 0.32862 1.00000
  Ac3 Ac 0.67622 0.07435 0.35245 1.00000
  Ac4 Ac 0.99448 0.27559 0.98897 1.00000
  Ac5 Ac 0.00552 0.72441 0.01103 1.00000
  Ac6 Ac 0.33569 0.41458 0.67138 1.00000
  As1 As 0.83716 0.67849 0.67431 1.00000
  As2 As 0.16284 0.32151 0.32569 1.00000
  Rh1 Rh 0.50000 0.50000 0.00000 1.00000
  Rh2 Rh 0.83592 0.17049 0.67184 1.00000
  Rh3 Rh 0.16408 0.82951 0.32816 1.00000
  Br1 Br 0.50000 0.00000 0.00000 1.00000
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