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PrTaH6

Alexandria ALEX

Alex-ID: agm076134829 · 空间群: Imm2 (#44)

基础信息

化学式
PrTaH6
Alex-ID
agm076134829
元素数
3
位点数
8
空间群
Imm2 (#44)
晶系
orthorhombic
体积
85.37
ų
晶胞参数 a
6.2330
Å
晶胞参数 b
6.2330
Å
晶胞参数 c
6.2330
Å
α 角
143.40
°
β 角
143.50
°
γ 角
52.65
°

组成

元素组成(原子分数)
组成信息
化学式
PrTaH6
Pr
1.00 · 12.5%
Ta
1.00 · 12.5%
H
6.00 · 75.0%

能量与稳定性

凸包上方能量
0.3569
eV/atom
形成能
-0.0421
eV/atom
校正后总能量
-36.4115
eV
原始总能量
-36.4115
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.8217
eV
费米能级态密度
2.0176
总磁矩
0.0000
μB

其他信息

原型 ID

ABC6_1175_spg2

分解产物

TaH5 TaH2 PrH3

计算时间

2025-06-26 03:51:22

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: agm076134829).

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 agm076134829
data_agm076134829
_cell_length_a     6.23299
_cell_length_b     6.23299
_cell_length_c     6.23299
_cell_angle_alpha  143.39851
_cell_angle_beta   143.50075
_cell_angle_gamma  52.65114
_cell_volume       85.36822
_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 0.84179 0.34179 0.50000 1.00000
  Ta1 Ta 0.59810 0.59810 1.00000 1.00000
  H1 H 0.95202 0.43479 0.00320 1.00000
  H2 H 0.43159 0.94881 0.99680 1.00000
  H3 H 0.05070 0.55070 0.50000 1.00000
  H4 H 0.49975 0.99975 0.50000 1.00000
  H5 H 0.95202 0.94881 0.51723 1.00000
  H6 H 0.43159 0.43479 0.48277 1.00000
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