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HoPaTe4

Alexandria ALEX

Alex-ID: agm005779090 · 空间群: P2/m (#10)

基础信息

化学式
HoPaTe4
Alex-ID
agm005779090
元素数
3
位点数
6
空间群
P2/m (#10)
晶系
monoclinic
体积
233.43
ų
晶胞参数 a
4.3843
Å
晶胞参数 b
7.1553
Å
晶胞参数 c
7.4411
Å
α 角
89.51
°
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
HoPaTe4
Ho
1.00 · 16.7%
Pa
1.00 · 16.7%
Te
4.00 · 66.7%

能量与稳定性

凸包上方能量
0.0139
eV/atom
形成能
-1.0330
eV/atom
校正后总能量
-32.8420
eV
原始总能量
-32.8420
eV

电子结构

间接带隙
0.7572
eV
直接带隙
0.8173
eV
费米能级态密度
-0.1365
总磁矩
0.0000
μB

其他信息

原型 ID

ABC4_181_spg10

分解产物

PaTe3 Ho2Te3 PaTe2

计算时间

2023-07-31 13:09:04.580964

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: agm005779090).

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 agm005779090
data_agm005779090
_cell_length_a     4.38434
_cell_length_b     7.15533
_cell_length_c     7.44110
_cell_angle_alpha  89.51060
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       233.42912
_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
  Ho1 Ho 0.00000 0.00000 0.00000 1.00000
  Pa1 Pa 0.50000 0.00000 0.50000 1.00000
  Te1 Te 0.00000 0.75555 0.66024 1.00000
  Te2 Te 0.50000 0.24201 0.82478 1.00000
  Te3 Te 0.50000 0.75799 0.17522 1.00000
  Te4 Te 0.00000 0.24445 0.33976 1.00000
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