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TbPmAs2

Alexandria ALEX

Alex-ID: agm005667118 · 空间群: I4_1/amd (#141)

基础信息

化学式
TbPmAs2
Alex-ID
agm005667118
元素数
3
位点数
8
空间群
I4_1/amd (#141)
晶系
tetragonal
体积
207.90
ų
晶胞参数 a
5.9230
Å
晶胞参数 b
5.9230
Å
晶胞参数 c
7.2566
Å
α 角
114.09
°
β 角
114.09
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
TbPmAs2
Tb
2.00 · 25.0%
Pm
2.00 · 25.0%
As
4.00 · 50.0%

能量与稳定性

凸包上方能量
0.0033
eV/atom
形成能
-1.5308
eV/atom
校正后总能量
-49.6102
eV
原始总能量
-49.6102
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
0.8846
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2_56_spg141

分解产物

PmAs TbAs

计算时间

2023-07-11 19:06:08.517923

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: agm005667118).

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 agm005667118
data_agm005667118
_cell_length_a     5.92304
_cell_length_b     5.92304
_cell_length_c     7.25659
_cell_angle_alpha  114.08646
_cell_angle_beta   114.08646
_cell_angle_gamma  90.00000
_cell_volume       207.89687
_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 0.25000 0.75000 0.50000 1.00000
  Pm1 Pm 0.75000 0.25000 0.50000 1.00000
  Pm2 Pm 0.00000 0.00000 0.00000 1.00000
  As1 As 0.74755 0.74755 0.49511 1.00000
  As2 As 0.49755 0.99755 0.99511 1.00000
  As3 As 0.25245 0.25245 0.50489 1.00000
  As4 As 0.00245 0.50245 0.00489 1.00000
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