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PaGaFe

Alexandria ALEX

Alex-ID: agm005679205 · 空间群: P2_1/c (#14)

Alexandria Database API

基础信息

化学式
PaGaFe
Alex-ID
agm005679205
元素数
3
位点数
12
空间群
P2_1/c (#14)
晶系
monoclinic
体积
221.04
ų
晶胞参数 a
5.8234
Å
晶胞参数 b
5.9032
Å
晶胞参数 c
6.4330
Å
α 角
90.00
°
β 角
88.28
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
PaGaFe
Pa
4.00 · 33.3%
Ga
4.00 · 33.3%
Fe
4.00 · 33.3%

能量与稳定性

凸包上方能量
0.0463
eV/atom
形成能
-0.4396
eV/atom
校正后总能量
-89.2381
eV
原始总能量
-89.2381
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0404
eV
费米能级态密度
6.6879
总磁矩
0.0000
μB

其他信息

原型 ID

ABC_7519_spg14

分解产物

PaGaFe

计算时间

2023-06-17 08:43:56.609337

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: agm005679205).

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 agm005679205
data_agm005679205
_cell_length_a     5.82341
_cell_length_b     5.90315
_cell_length_c     6.43297
_cell_angle_alpha  90.00000
_cell_angle_beta   88.27698
_cell_angle_gamma  90.00000
_cell_volume       221.04283
_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 0.79160 0.62968 0.40354 1.00000
  Pa2 Pa 0.20840 0.37032 0.59646 1.00000
  Pa3 Pa 0.29160 0.87032 0.90354 1.00000
  Pa4 Pa 0.70840 0.12968 0.09646 1.00000
  Ga1 Ga 0.81540 0.61674 0.89574 1.00000
  Ga2 Ga 0.18460 0.38326 0.10426 1.00000
  Ga3 Ga 0.68460 0.11674 0.60426 1.00000
  Ga4 Ga 0.31540 0.88326 0.39574 1.00000
  Fe1 Fe 0.97813 0.12758 0.32841 1.00000
  Fe2 Fe 0.47813 0.37242 0.82841 1.00000
  Fe3 Fe 0.02187 0.87242 0.67159 1.00000
  Fe4 Fe 0.52187 0.62758 0.17159 1.00000
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