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Ac4Bi8Rh

Alexandria ALEX

Alex-ID: agm006085404 · 空间群: Pmm2 (#25)

Alexandria Database API

基础信息

化学式
Ac4Bi8Rh
Alex-ID
agm006085404
元素数
3
位点数
13
空间群
Pmm2 (#25)
晶系
orthorhombic
体积
433.76
ų
晶胞参数 a
4.8864
Å
晶胞参数 b
4.8039
Å
晶胞参数 c
18.4785
Å
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
Ac4Bi8Rh
Ac
4.00 · 30.8%
Bi
8.00 · 61.5%
Rh
1.00 · 7.7%

能量与稳定性

凸包上方能量
0.0358
eV/atom
形成能
-0.6391
eV/atom
校正后总能量
-63.1416
eV
原始总能量
-63.1416
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
7.5160
总磁矩
0.0000
μB

其他信息

原型 ID

AB4C8_19_spg25

分解产物

AcBi3 Bi2Rh AcBi

计算时间

2023-08-30 18:39:05.024307

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: agm006085404).

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 agm006085404
data_agm006085404
_cell_length_a     4.88642
_cell_length_b     4.80386
_cell_length_c     18.47851
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       433.75850
_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 0.00000 0.00000 0.09490 1.00000
  Ac2 Ac 0.00000 0.50000 0.60651 1.00000
  Ac3 Ac 0.50000 0.50000 0.39105 1.00000
  Ac4 Ac 0.50000 0.00000 0.89561 1.00000
  Bi1 Bi 0.00000 0.00000 0.45252 1.00000
  Bi2 Bi 0.00000 0.50000 0.93490 1.00000
  Bi3 Bi 0.50000 0.50000 0.06813 1.00000
  Bi4 Bi 0.50000 0.00000 0.57635 1.00000
  Bi5 Bi 0.00000 0.50000 0.23643 1.00000
  Bi6 Bi 0.00000 0.00000 0.75216 1.00000
  Bi7 Bi 0.50000 0.00000 0.23716 1.00000
  Bi8 Bi 0.50000 0.50000 0.75152 1.00000
  Rh1 Rh 0.00000 0.00000 0.30576 1.00000
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