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Tb5CeAs6

Alexandria ALEX

Alex-ID: agm034806366 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
Tb5CeAs6
Alex-ID
agm034806366
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
303.35
ų
晶胞参数 a
9.2722
Å
晶胞参数 b
9.2722
Å
晶胞参数 c
8.3049
Å
α 角
77.05
°
β 角
102.95
°
γ 角
154.12
°

组成

元素组成（原子分数）
组成信息
化学式
Tb5CeAs6
Tb
5.00 · 41.7%
Ce
1.00 · 8.3%
As
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0022
eV/atom
形成能
-1.5246
eV/atom
校正后总能量
-75.2877
eV
原始总能量
-75.2877
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0021
eV
费米能级态密度
6.1832
总磁矩
0.5193
μB

其他信息

原型 ID

AB5C6_53_spg71

分解产物

Tb5CeAs6

计算时间

2024-12-20 20:13:39

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: agm034806366).

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 agm034806366
data_agm034806366
_cell_length_a     9.27220
_cell_length_b     9.27220
_cell_length_c     8.30494
_cell_angle_alpha  77.05237
_cell_angle_beta   102.94763
_cell_angle_gamma  154.11567
_cell_volume       303.35398
_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
  Tb1 Tb 0.50000 0.50000 0.00000 1.00000
  Tb2 Tb 0.83264 0.16736 0.66818 1.00000
  Tb3 Tb 0.16736 0.83264 0.33182 1.00000
  Tb4 Tb 0.83204 0.16796 0.16438 1.00000
  Tb5 Tb 0.16796 0.83204 0.83562 1.00000
  Ce1 Ce 0.50000 0.50000 0.50000 1.00000
  As1 As 0.33331 0.66669 0.41694 1.00000
  As2 As 0.66649 0.33351 0.08330 1.00000
  As3 As 0.66669 0.33331 0.58306 1.00000
  As4 As 0.00023 0.99977 0.75134 1.00000
  As5 As 0.99977 0.00023 0.24866 1.00000
  As6 As 0.33351 0.66649 0.91670 1.00000
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