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Ac8CuIr3Br4

Alexandria ALEX

Alex-ID: agm004714847 · 空间群: R-3m (#166)

Alexandria Database API

基础信息

化学式
Ac8CuIr3Br4
Alex-ID
agm004714847
元素数
4
位点数
16
空间群
R-3m (#166)
晶系
trigonal
体积
551.07
ų
晶胞参数 a
8.7819
Å
晶胞参数 b
9.6881
Å
晶胞参数 c
8.7813
Å
α 角
116.99
°
β 角
120.00
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
Ac8CuIr3Br4
Ac
8.00 · 50.0%
Cu
1.00 · 6.3%
Ir
3.00 · 18.8%
Br
4.00 · 25.0%

能量与稳定性

凸包上方能量
0.0098
eV/atom
形成能
-1.0751
eV/atom
校正后总能量
-87.5042
eV
原始总能量
-87.5042
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0207
eV
费米能级态密度
8.8110
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C4D8_70_spg166

分解产物

Ac2Cu2Br Ac2IrBr AcBr3 Ac

计算时间

2022-07-05 09:02:10.404024

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: agm004714847).

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 agm004714847
data_agm004714847
_cell_length_a     8.78188
_cell_length_b     9.68807
_cell_length_c     8.78131
_cell_angle_alpha  116.98550
_cell_angle_beta   120.00214
_cell_angle_gamma  90.00000
_cell_volume       551.07391
_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 0.23587 0.69459 0.95904 1.00000
  Ac2 Ac 0.23584 0.69458 0.47167 1.00000
  Ac3 Ac 0.26853 0.30594 0.53707 1.00000
  Ac4 Ac 0.72317 0.69459 0.95904 1.00000
  Ac5 Ac 0.27683 0.30541 0.04096 1.00000
  Ac6 Ac 0.73147 0.69406 0.46293 1.00000
  Ac7 Ac 0.76416 0.30542 0.52833 1.00000
  Ac8 Ac 0.76413 0.30541 0.04096 1.00000
  Cu1 Cu 0.00000 0.50000 0.00000 1.00000
  Ir1 Ir 0.50000 0.50000 0.00000 1.00000
  Ir2 Ir 0.50000 0.50000 0.50000 1.00000
  Ir3 Ir 0.00000 0.50000 0.50000 1.00000
  Br1 Br 0.50000 0.00000 0.00000 1.00000
  Br2 Br 0.50000 0.00000 0.50000 1.00000
  Br3 Br 0.00000 0.00000 0.00000 1.00000
  Br4 Br 0.00000 0.00000 0.50000 1.00000
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