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PrTaNbGe2

Alexandria ALEX

Alex-ID: agm005016923 · 空间群: I-4m2 (#119)

Alexandria Database API

基础信息

化学式
PrTaNbGe2
Alex-ID
agm005016923
元素数
4
位点数
5
空间群
I-4m2 (#119)
晶系
tetragonal
体积
102.94
ų
晶胞参数 a
4.1031
Å
晶胞参数 b
4.1031
Å
晶胞参数 c
6.7676
Å
α 角
107.65
°
β 角
107.65
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
PrTaNbGe2
Pr
1.00 · 20.0%
Ta
1.00 · 20.0%
Nb
1.00 · 20.0%
Ge
2.00 · 40.0%

能量与稳定性

凸包上方能量
0.0300
eV/atom
形成能
-0.5591
eV/atom
校正后总能量
-38.7364
eV
原始总能量
-38.7364
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
2.3598
总磁矩
0.0000
μB

其他信息

原型 ID

ABCD2_1563_spg119

分解产物

Pr2Nb3Ge4 PrGe Ta3Ge

计算时间

2022-07-04 06:54:38.063469

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: agm005016923).

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 agm005016923
data_agm005016923
_cell_length_a     4.10315
_cell_length_b     4.10315
_cell_length_c     6.76761
_cell_angle_alpha  107.64666
_cell_angle_beta   107.64666
_cell_angle_gamma  90.00000
_cell_volume       102.93657
_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
  Nb1 Nb 0.75000 0.25000 0.50000 1.00000
  Ge1 Ge 0.60567 0.60567 0.21135 1.00000
  Ge2 Ge 0.39433 0.39433 0.78865 1.00000
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