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PuTaTe2H

Alexandria ALEX

Alex-ID: agm007619829 · 空间群: P4/nmm (#129)

Alexandria Database API

基础信息

化学式
PuTaTe2H
Alex-ID
agm007619829
元素数
4
位点数
10
空间群
P4/nmm (#129)
晶系
tetragonal
体积
220.58
ų
晶胞参数 a
3.6969
Å
晶胞参数 b
3.6969
Å
晶胞参数 c
16.1395
Å
α 角
90.00
°
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
PuTaTe2H
Pu
2.00 · 20.0%
Ta
2.00 · 20.0%
Te
4.00 · 40.0%
H
2.00 · 20.0%

能量与稳定性

凸包上方能量
0.2854
eV/atom
形成能
-0.4101
eV/atom
校正后总能量
-75.5161
eV
原始总能量
-75.5161
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
19.8844
总磁矩
10.2699
μB

其他信息

原型 ID

ABCD2_19_spg129

分解产物

TaH TaTe2H Pu3Te4

计算时间

2024-06-24 12:04:42.442733

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: agm007619829).

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 agm007619829
data_agm007619829
_cell_length_a     3.69693
_cell_length_b     3.69693
_cell_length_c     16.13953
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       220.58415
_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
  Pu1 Pu 0.00000 0.50000 0.58631 1.00000
  Pu2 Pu 0.50000 0.00000 0.41369 1.00000
  Ta1 Ta 0.00000 0.50000 0.04706 1.00000
  Ta2 Ta 0.50000 0.00000 0.95294 1.00000
  Te1 Te 0.50000 0.00000 0.68711 1.00000
  Te2 Te 0.50000 0.00000 0.13301 1.00000
  Te3 Te 0.00000 0.50000 0.86699 1.00000
  Te4 Te 0.00000 0.50000 0.31289 1.00000
  H1 H 0.50000 0.50000 0.50000 1.00000
  H2 H 0.00000 0.00000 0.50000 1.00000
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