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Pa2Nb3Ga4

Alexandria ALEX

Alex-ID: agm005683045 · 空间群: P2_1/c (#14)

基础信息

化学式
Pa2Nb3Ga4
Alex-ID
agm005683045
元素数
3
位点数
18
空间群
P2_1/c (#14)
晶系
monoclinic
体积
349.59
ų
晶胞参数 a
7.1710
Å
晶胞参数 b
7.2231
Å
晶胞参数 c
7.1812
Å
α 角
90.00
°
β 角
90.00
°
γ 角
109.97
°

组成

元素组成(原子分数)
组成信息
化学式
Pa2Nb3Ga4
Pa
4.00 · 22.2%
Nb
6.00 · 33.3%
Ga
8.00 · 44.4%

能量与稳定性

凸包上方能量
0.0085
eV/atom
形成能
-0.3266
eV/atom
校正后总能量
-128.5266
eV
原始总能量
-128.5266
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
14.2352
总磁矩
0.0000
μB

其他信息

原型 ID

A2B3C4_99_spg14

分解产物

Pa2NbGa3 Pa7Ga Nb3Ga2

计算时间

2023-06-27 01:46:01.627867

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: agm005683045).

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 agm005683045
data_agm005683045
_cell_length_a     7.17101
_cell_length_b     7.22313
_cell_length_c     7.18118
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  109.97212
_cell_volume       349.59389
_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 0.55805 0.17773 0.34647 1.00000
  Pa2 Pa 0.94195 0.82227 0.84647 1.00000
  Pa3 Pa 0.44195 0.82227 0.65353 1.00000
  Pa4 Pa 0.05805 0.17773 0.15353 1.00000
  Nb1 Nb 0.00000 0.50000 0.50000 1.00000
  Nb2 Nb 0.50000 0.50000 0.00000 1.00000
  Nb3 Nb 0.75074 0.25429 0.81941 1.00000
  Nb4 Nb 0.74926 0.74571 0.31941 1.00000
  Nb5 Nb 0.24926 0.74571 0.18059 1.00000
  Nb6 Nb 0.25074 0.25429 0.68059 1.00000
  Ga1 Ga 0.87118 0.08465 0.53716 1.00000
  Ga2 Ga 0.62882 0.91535 0.03716 1.00000
  Ga3 Ga 0.12882 0.91535 0.46284 1.00000
  Ga4 Ga 0.37118 0.08465 0.96284 1.00000
  Ga5 Ga 0.86291 0.48529 0.13131 1.00000
  Ga6 Ga 0.63709 0.51471 0.63131 1.00000
  Ga7 Ga 0.13709 0.51471 0.86869 1.00000
  Ga8 Ga 0.36291 0.48529 0.36869 1.00000
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