导航

HEAS Data Platform · 材料科学计算数据库

Pr3(TeH)2

Alexandria ALEX

Alex-ID: agm003305142 · 空间群: Immm (#71)

基础信息

化学式
Pr3(TeH)2
Alex-ID
agm003305142
元素数
3
位点数
7
空间群
Immm (#71)
晶系
orthorhombic
体积
171.59
ų
晶胞参数 a
4.2408
Å
晶胞参数 b
4.6556
Å
晶胞参数 c
9.2470
Å
α 角
104.61
°
β 角
103.32
°
γ 角
89.95
°

组成

元素组成(原子分数)
组成信息
化学式
Pr3(TeH)2
Pr
3.00 · 42.9%
Te
2.00 · 28.6%
H
2.00 · 28.6%

能量与稳定性

凸包上方能量
0.0985
eV/atom
形成能
-1.0331
eV/atom
校正后总能量
-34.3461
eV
原始总能量
-34.3461
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
4.2469
总磁矩
0.0000
μB

其他信息

原型 ID

A2B2C3_337_spg71

分解产物

PrTe PrH2

计算时间

2022-02-03 15:50:27.541006

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: agm003305142).

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 agm003305142
data_agm003305142
_cell_length_a     4.24075
_cell_length_b     4.65558
_cell_length_c     9.24703
_cell_angle_alpha  104.61001
_cell_angle_beta   103.32133
_cell_angle_gamma  89.94811
_cell_volume       171.59127
_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
  Pr1 Pr 0.00000 0.00000 0.00000 1.00000
  Pr2 Pr 0.62672 0.62615 0.25205 1.00000
  Pr3 Pr 0.37328 0.37385 0.74795 1.00000
  Te1 Te 0.82047 0.82116 0.64261 1.00000
  Te2 Te 0.17953 0.17884 0.35739 1.00000
  H1 H 0.49978 0.25675 0.99984 1.00000
  H2 H 0.50022 0.74325 0.00016 1.00000
获取直接链接