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PrTaGe2Os

Alexandria ALEX

Alex-ID: agm005016940 · 空间群: I-4m2 (#119)

基础信息

化学式
PrTaGe2Os
Alex-ID
agm005016940
元素数
4
位点数
5
空间群
I-4m2 (#119)
晶系
tetragonal
体积
97.51
ų
晶胞参数 a
4.0989
Å
晶胞参数 b
4.0989
Å
晶胞参数 c
6.4872
Å
α 角
108.42
°
β 角
108.42
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
PrTaGe2Os
Pr
1.00 · 20.0%
Ta
1.00 · 20.0%
Ge
2.00 · 40.0%
Os
1.00 · 20.0%

能量与稳定性

凸包上方能量
0.1048
eV/atom
形成能
-0.4237
eV/atom
校正后总能量
-39.2196
eV
原始总能量
-39.2196
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
2.8147
总磁矩
0.0000
μB

其他信息

原型 ID

ABCD2_1563_spg119

分解产物

PrGe3Os Pr4Ge7 Ta3Os4 Ta5Ge3

计算时间

2022-07-04 07:00:21.598700

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: agm005016940).

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 agm005016940
data_agm005016940
_cell_length_a     4.09890
_cell_length_b     4.09890
_cell_length_c     6.48722
_cell_angle_alpha  108.41641
_cell_angle_beta   108.41642
_cell_angle_gamma  90.00000
_cell_volume       97.50864
_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
  Ta1 Ta 0.25000 0.75000 0.50000 1.00000
  Ge1 Ge 0.61234 0.61234 0.22469 1.00000
  Ge2 Ge 0.38766 0.38766 0.77531 1.00000
  Os1 Os 0.75000 0.25000 0.50000 1.00000
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