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Pa6TiGa8

Alexandria ALEX

Alex-ID: agm072196282 · 空间群: P-1 (#2)

基础信息

化学式
Pa6TiGa8
Alex-ID
agm072196282
元素数
3
位点数
15
空间群
P-1 (#2)
晶系
triclinic
体积
314.85
ų
晶胞参数 a
5.9224
Å
晶胞参数 b
7.5274
Å
晶胞参数 c
7.2110
Å
α 角
95.87
°
β 角
97.12
°
γ 角
96.33
°

组成

元素组成(原子分数)
组成信息
化学式
Pa6TiGa8
Pa
6.00 · 40.0%
Ti
1.00 · 6.7%
Ga
8.00 · 53.3%

能量与稳定性

凸包上方能量
0.1695
eV/atom
形成能
-0.1646
eV/atom
校正后总能量
-91.5908
eV
原始总能量
-91.5908
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0017
eV
费米能级态密度
21.7697
总磁矩
0.4276
μB

其他信息

原型 ID

AB6C8_137_spg148

分解产物

TiGa Pa4TiGa12 Pa7Ga

计算时间

2024-10-08 12:30:40.051090

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: agm072196282).

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 agm072196282
data_agm072196282
_cell_length_a     5.92238
_cell_length_b     7.52745
_cell_length_c     7.21100
_cell_angle_alpha  95.86993
_cell_angle_beta   97.11528
_cell_angle_gamma  96.33060
_cell_volume       314.85082
_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 0.11503 0.17930 0.33611 1.00000
  Pa2 Pa 0.07984 0.80156 0.04506 1.00000
  Pa3 Pa 0.67401 0.84883 0.17584 1.00000
  Pa4 Pa 0.88497 0.82070 0.66389 1.00000
  Pa5 Pa 0.92016 0.19844 0.95494 1.00000
  Pa6 Pa 0.32599 0.15117 0.82416 1.00000
  Ti1 Ti 0.50000 0.50000 0.50000 1.00000
  Ga1 Ga 0.91705 0.53669 0.31543 1.00000
  Ga2 Ga 0.08295 0.46331 0.68457 1.00000
  Ga3 Ga 0.67006 0.51420 0.87581 1.00000
  Ga4 Ga 0.59579 0.24300 0.22265 1.00000
  Ga5 Ga 0.33410 0.85356 0.45154 1.00000
  Ga6 Ga 0.32994 0.48580 0.12419 1.00000
  Ga7 Ga 0.40421 0.75700 0.77735 1.00000
  Ga8 Ga 0.66590 0.14644 0.54846 1.00000
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