GaAs2H2Pt7

Alexandria ALEX

Alex-ID: agm006713636 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

GaAs2H2Pt7

Alex-ID

agm006713636

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

180.94

Å³

晶胞参数 a

3.7836

晶胞参数 b

4.1111

晶胞参数 c

11.7922

α 角

92.24

β 角

99.17

γ 角

89.90

组成

元素组成（原子分数）

组成信息

化学式

GaAs2H2Pt7

1.00 · 8.3%

2.00 · 16.7%

7.00 · 58.3%

能量与稳定性

凸包上方能量

0.1147

eV/atom

形成能

-0.1753

eV/atom

校正后总能量

-63.5277

原始总能量

-63.5276

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

6.5408

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C2D7_201_spg12

分解产物

GaPt3 As2Pt Pt H3Pt

计算时间

2024-02-23 20:55:31

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: agm006713636).

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

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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 agm006713636
data_agm006713636
_cell_length_a     3.78362
_cell_length_b     4.11105
_cell_length_c     11.79221
_cell_angle_alpha  92.24327
_cell_angle_beta   99.17078
_cell_angle_gamma  89.89786
_cell_volume       180.93883
_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
  Ga1 Ga 0.00004 0.99998 0.00002 1.00000
  As1 As 0.77224 0.75414 0.54310 1.00000
  As2 As 0.22782 0.24571 0.45689 1.00000
  H1 H 0.88908 0.79011 0.26485 1.00000
  H2 H 0.11069 0.20991 0.73515 1.00000
  Pt1 Pt 0.50002 0.50005 0.00000 1.00000
  Pt2 Pt 0.33283 0.52498 0.65211 1.00000
  Pt3 Pt 0.66722 0.47490 0.34789 1.00000
  Pt4 Pt 0.41805 0.97313 0.83680 1.00000
  Pt5 Pt 0.90325 0.47732 0.82504 1.00000
  Pt6 Pt 0.09678 0.52279 0.17497 1.00000
  Pt7 Pt 0.58197 0.02697 0.16318 1.00000

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