导航

HEAS Data Platform · 材料科学计算数据库

Pa2Nb3Ge4

Alexandria ALEX

Alex-ID: agm005676536 · 空间群: P2_1/c (#14)

Alexandria Database API

基础信息

化学式
Pa2Nb3Ge4
Alex-ID
agm005676536
元素数
3
位点数
18
空间群
P2_1/c (#14)
晶系
monoclinic
体积
346.48
ų
晶胞参数 a
7.0951
Å
晶胞参数 b
7.2079
Å
晶胞参数 c
7.2095
Å
α 角
90.00
°
β 角
90.00
°
γ 角
109.99
°

组成

元素组成（原子分数）
组成信息
化学式
Pa2Nb3Ge4
Pa
4.00 · 22.2%
Nb
6.00 · 33.3%
Ge
8.00 · 44.4%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-0.5774
eV/atom
校正后总能量
-145.7461
eV
原始总能量
-145.7461
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
20.2020
总磁矩
0.0004
μB

其他信息

原型 ID

A2B3C4_763_spg14

分解产物

Pa2Nb3Ge4

计算时间

2023-06-27 02:36:36.455137

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: agm005676536).

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 agm005676536
data_agm005676536
_cell_length_a     7.09514
_cell_length_b     7.20787
_cell_length_c     7.20955
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  109.99463
_cell_volume       346.47907
_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
  Pa1 Pa 0.55762 0.18846 0.32904 1.00000
  Pa2 Pa 0.94238 0.81154 0.82904 1.00000
  Pa3 Pa 0.44238 0.81154 0.67096 1.00000
  Pa4 Pa 0.05762 0.18846 0.17096 1.00000
  Nb1 Nb 0.00000 0.50000 0.50000 1.00000
  Nb2 Nb 0.50000 0.50000 0.00000 1.00000
  Nb3 Nb 0.74664 0.24714 0.83459 1.00000
  Nb4 Nb 0.75336 0.75286 0.33459 1.00000
  Nb5 Nb 0.25336 0.75286 0.16541 1.00000
  Nb6 Nb 0.24664 0.24714 0.66541 1.00000
  Ge1 Ge 0.85476 0.08613 0.54463 1.00000
  Ge2 Ge 0.64524 0.91387 0.04463 1.00000
  Ge3 Ge 0.14524 0.91387 0.45537 1.00000
  Ge4 Ge 0.35476 0.08613 0.95537 1.00000
  Ge5 Ge 0.86658 0.50107 0.13363 1.00000
  Ge6 Ge 0.63342 0.49893 0.63363 1.00000
  Ge7 Ge 0.13342 0.49893 0.86637 1.00000
  Ge8 Ge 0.36658 0.50107 0.36637 1.00000
获取直接链接