Pa2GaCl11

Alexandria ALEX

Alex-ID: agm005744490 · 空间群: Ibam (#72)

Alexandria Database API

基础信息

化学式

Pa2GaCl11

Alex-ID

agm005744490

元素数

位点数

空间群

Ibam (#72)

晶系

orthorhombic

体积

1,060.24

Å³

晶胞参数 a

11.9701

晶胞参数 b

11.1691

晶胞参数 c

11.1691

α 角

69.48

β 角

57.60

γ 角

57.60

组成

元素组成（原子分数）

组成信息

化学式

Pa2GaCl11

4.00 · 14.3%

2.00 · 7.1%

22.00 · 78.6%

能量与稳定性

凸包上方能量

0.0418

eV/atom

形成能

-2.1227

eV/atom

校正后总能量

-131.0745

原始总能量

-131.0745

电子结构

间接带隙

2.5374

直接带隙

2.5376

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C11_11_spg72

分解产物

PaCl5 PaGaCl6

计算时间

2023-07-01 23:50:55.362557

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: agm005744490).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm005744490
data_agm005744490
_cell_length_a     11.97010
_cell_length_b     11.16905
_cell_length_c     11.16906
_cell_angle_alpha  69.47729
_cell_angle_beta   57.59774
_cell_angle_gamma  57.59773
_cell_volume       1060.24200
_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 0.67411 0.64338 0.35662 1.00000
  Pa2 Pa 0.32589 0.35662 0.64338 1.00000
  Pa3 Pa 0.82589 0.14338 0.85662 1.00000
  Pa4 Pa 0.17411 0.85662 0.14338 1.00000
  Ga1 Ga 0.75000 0.75000 0.75000 1.00000
  Ga2 Ga 0.25000 0.25000 0.25000 1.00000
  Cl1 Cl 0.65654 0.66682 0.58741 1.00000
  Cl2 Cl 0.34346 0.33318 0.41259 1.00000
  Cl3 Cl 0.08924 0.58741 0.66682 1.00000
  Cl4 Cl 0.84346 0.91259 0.83318 1.00000
  Cl5 Cl 0.91076 0.41259 0.33318 1.00000
  Cl6 Cl 0.15654 0.08741 0.16682 1.00000
  Cl7 Cl 0.41076 0.83318 0.91259 1.00000
  Cl8 Cl 0.58924 0.16682 0.08741 1.00000
  Cl9 Cl 0.50000 0.50000 0.50000 1.00000
  Cl10 Cl 0.00000 0.00000 0.00000 1.00000
  Cl11 Cl 0.81794 0.78332 0.21668 1.00000
  Cl12 Cl 0.18206 0.21668 0.78332 1.00000
  Cl13 Cl 0.68206 0.28332 0.71668 1.00000
  Cl14 Cl 0.31794 0.71668 0.28332 1.00000
  Cl15 Cl 0.44073 0.87265 0.39132 1.00000
  Cl16 Cl 0.55927 0.12735 0.60868 1.00000
  Cl17 Cl 0.29530 0.39132 0.87265 1.00000
  Cl18 Cl 0.05927 0.10868 0.62735 1.00000
  Cl19 Cl 0.70470 0.60868 0.12735 1.00000
  Cl20 Cl 0.94073 0.89132 0.37265 1.00000
  Cl21 Cl 0.20470 0.62735 0.10868 1.00000
  Cl22 Cl 0.79530 0.37265 0.89132 1.00000

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