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TbPa5Se6

Alexandria ALEX

Alex-ID: agm006123749 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
TbPa5Se6
Alex-ID
agm006123749
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
286.46
ų
晶胞参数 a
7.0697
Å
晶胞参数 b
7.0697
Å
晶胞参数 c
6.9718
Å
α 角
99.65
°
β 角
99.65
°
γ 角
119.36
°

组成

元素组成（原子分数）
组成信息
化学式
TbPa5Se6
Pa
5.00 · 41.7%
Tb
1.00 · 8.3%
Se
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0151
eV/atom
形成能
-1.2841
eV/atom
校正后总能量
-88.4781
eV
原始总能量
-88.4781
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0032
eV
费米能级态密度
22.1735
总磁矩
2.8674
μB

其他信息

原型 ID

AB5C6_83_spg12

分解产物

Tb5Se6 PaSe Pa

计算时间

2023-09-07 16:18:27.528744

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: agm006123749).

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 agm006123749
data_agm006123749
_cell_length_a     7.06974
_cell_length_b     7.06974
_cell_length_c     6.97179
_cell_angle_alpha  99.65251
_cell_angle_beta   99.65249
_cell_angle_gamma  119.35913
_cell_volume       286.46365
_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
  Pa1 Pa 0.83288 0.16712 0.50000 1.00000
  Pa2 Pa 0.66628 0.33372 1.00000 1.00000
  Pa3 Pa 0.50000 0.50000 0.50000 1.00000
  Pa4 Pa 0.33372 0.66628 0.00000 1.00000
  Pa5 Pa 0.16712 0.83288 0.50000 1.00000
  Tb1 Tb 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.41348 0.08229 0.24778 1.00000
  Se2 Se 0.91771 0.58652 0.75222 1.00000
  Se3 Se 0.24758 0.24758 0.75051 1.00000
  Se4 Se 0.75242 0.75242 0.24949 1.00000
  Se5 Se 0.08229 0.41348 0.24778 1.00000
  Se6 Se 0.58652 0.91771 0.75222 1.00000
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