导航

HEAS Data Platform · 材料科学计算数据库

Th4Bi2Rh

Alexandria ALEX

Alex-ID: agm003449201 · 空间群: P2_1/m (#11)

Alexandria Database API

基础信息

化学式
Th4Bi2Rh
Alex-ID
agm003449201
元素数
3
位点数
14
空间群
P2_1/m (#11)
晶系
monoclinic
体积
428.45
ų
晶胞参数 a
7.0320
Å
晶胞参数 b
6.6358
Å
晶胞参数 c
9.7604
Å
α 角
90.00
°
β 角
109.83
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
Th4Bi2Rh
Th
8.00 · 57.1%
Bi
4.00 · 28.6%
Rh
2.00 · 14.3%

能量与稳定性

凸包上方能量
0.1899
eV/atom
形成能
-0.4560
eV/atom
校正后总能量
-95.9899
eV
原始总能量
-95.9899
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0347
eV
费米能级态密度
14.1812
总磁矩
0.0002
μB

其他信息

原型 ID

AB2C4_1118_spg11

分解产物

Th7Rh3 Th5Bi3Rh ThRh

计算时间

2022-02-19 03:09:34.510623

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: agm003449201).

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 agm003449201
data_agm003449201
_cell_length_a     7.03200
_cell_length_b     6.63581
_cell_length_c     9.76040
_cell_angle_alpha  90.00000
_cell_angle_beta   109.82847
_cell_angle_gamma  90.00000
_cell_volume       428.44747
_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
  Th1 Th 0.49697 0.48199 0.24059 1.00000
  Th2 Th 0.06833 0.75000 0.87145 1.00000
  Th3 Th 0.93167 0.25000 0.12855 1.00000
  Th4 Th 0.49697 0.01801 0.24059 1.00000
  Th5 Th 0.87372 0.25000 0.56818 1.00000
  Th6 Th 0.50303 0.98199 0.75941 1.00000
  Th7 Th 0.50303 0.51801 0.75941 1.00000
  Th8 Th 0.12628 0.75000 0.43182 1.00000
  Bi1 Bi 0.74877 0.75000 0.07441 1.00000
  Bi2 Bi 0.25123 0.25000 0.92559 1.00000
  Bi3 Bi 0.27395 0.25000 0.45638 1.00000
  Bi4 Bi 0.72605 0.75000 0.54362 1.00000
  Rh1 Rh 0.16889 0.75000 0.16832 1.00000
  Rh2 Rh 0.83111 0.25000 0.83168 1.00000
获取直接链接