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Ho2PuTe4

Alexandria ALEX

Alex-ID: agm012375673 · 空间群: Imma (#74)

基础信息

化学式
Ho2PuTe4
Alex-ID
agm012375673
元素数
3
位点数
14
空间群
Imma (#74)
晶系
orthorhombic
体积
473.65
ų
晶胞参数 a
8.7323
Å
晶胞参数 b
8.7323
Å
晶胞参数 c
8.7323
Å
α 角
120.12
°
β 角
119.06
°
γ 角
90.71
°

组成

元素组成(原子分数)
组成信息
化学式
Ho2PuTe4
Ho
4.00 · 28.6%
Pu
2.00 · 14.3%
Te
8.00 · 57.1%

能量与稳定性

凸包上方能量
0.0203
eV/atom
形成能
-1.2909
eV/atom
校正后总能量
-90.1842
eV
原始总能量
-90.1842
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0029
eV
费米能级态密度
31.9952
总磁矩
11.7056
μB

其他信息

原型 ID

AB2C4_2596_spg46

分解产物

Ho2Te3 PuTe

计算时间

2025-01-19 11:17:48

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: agm012375673).

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 agm012375673
data_agm012375673
_cell_length_a     8.73228
_cell_length_b     8.73228
_cell_length_c     8.73228
_cell_angle_alpha  120.12066
_cell_angle_beta   119.06296
_cell_angle_gamma  90.71089
_cell_volume       473.64979
_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 0.50000 1.00000
  Ho2 Ho 0.00000 0.50000 0.50000 1.00000
  Ho3 Ho 0.00000 0.50000 0.00000 1.00000
  Ho4 Ho 0.50000 0.50000 0.00000 1.00000
  Pu1 Pu 0.50000 0.00000 0.50000 1.00000
  Pu2 Pu 0.00000 0.00000 0.00000 1.00000
  Te1 Te 0.25466 0.75011 0.99545 1.00000
  Te2 Te 0.74534 0.74080 0.49545 1.00000
  Te3 Te 0.25466 0.25920 0.50455 1.00000
  Te4 Te 0.74534 0.24989 0.00455 1.00000
  Te5 Te 0.74990 0.74667 0.00323 1.00000
  Te6 Te 0.75656 0.25333 0.50323 1.00000
  Te7 Te 0.24344 0.74667 0.49677 1.00000
  Te8 Te 0.25010 0.25333 0.99677 1.00000
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