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Cs2TbPmTe4

Alexandria ALEX

Alex-ID: agm044944909 · 空间群: P2/m (#10)

基础信息

化学式
Cs2TbPmTe4
Alex-ID
agm044944909
元素数
4
位点数
8
空间群
P2/m (#10)
晶系
monoclinic
体积
328.96
ų
晶胞参数 a
4.6117
Å
晶胞参数 b
7.9858
Å
晶胞参数 c
9.3221
Å
α 角
73.37
°
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
Cs2TbPmTe4
Cs
2.00 · 25.0%
Tb
1.00 · 12.5%
Pm
1.00 · 12.5%
Te
4.00 · 50.0%

能量与稳定性

凸包上方能量
0.0015
eV/atom
形成能
-1.4007
eV/atom
校正后总能量
-34.8684
eV
原始总能量
-34.8684
eV

电子结构

间接带隙
1.2726
eV
直接带隙
1.2726
eV
费米能级态密度
-0.0004
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D4_47_spg10

分解产物

CsPmTe2 CsTbTe2

计算时间

2024-11-13 20:36:29.033941

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: agm044944909).

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 agm044944909
data_agm044944909
_cell_length_a     4.61168
_cell_length_b     7.98575
_cell_length_c     9.32207
_cell_angle_alpha  73.37461
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       328.95936
_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
  Cs1 Cs 0.50000 0.00000 0.00000 1.00000
  Cs2 Cs 0.00000 0.50000 0.00000 1.00000
  Tb1 Tb 0.00000 0.00000 0.50000 1.00000
  Pm1 Pm 0.50000 0.50000 0.50000 1.00000
  Te1 Te 0.50000 0.22609 0.30894 1.00000
  Te2 Te 0.50000 0.77391 0.69106 1.00000
  Te3 Te 0.00000 0.26442 0.69296 1.00000
  Te4 Te 0.00000 0.73558 0.30704 1.00000
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