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Gd2Ga3Pt4

Alexandria ALEX

Alex-ID: agm078355422 · 空间群: Cmce (#64)

Alexandria Database API

基础信息

化学式
Gd2Ga3Pt4
Alex-ID
agm078355422
元素数
3
位点数
18
空间群
Cmce (#64)
晶系
orthorhombic
体积
331.83
ų
晶胞参数 a
8.2177
Å
晶胞参数 b
8.2177
Å
晶胞参数 c
7.6228
Å
α 角
90.00
°
β 角
90.00
°
γ 角
139.86
°

组成

元素组成（原子分数）
组成信息
化学式
Gd2Ga3Pt4
Gd
4.00 · 22.2%
Ga
6.00 · 33.3%
Pt
8.00 · 44.4%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-0.9951
eV/atom
校正后总能量
-141.1152
eV
原始总能量
-141.1152
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0140
eV
费米能级态密度
9.0016
总磁矩
28.5683
μB

其他信息

原型 ID

A2B3C4_75_spg64

分解产物

Gd2Ga3Pt4

计算时间

2025-01-09 13:12:15

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: agm078355422).

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 agm078355422
data_agm078355422
_cell_length_a     8.21768
_cell_length_b     8.21768
_cell_length_c     7.62279
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  139.86326
_cell_volume       331.82746
_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
  Gd1 Gd 0.39274 0.60726 0.09154 1.00000
  Gd2 Gd 0.60726 0.39274 0.90846 1.00000
  Gd3 Gd 0.10726 0.89274 0.59154 1.00000
  Gd4 Gd 0.89274 0.10726 0.40846 1.00000
  Ga1 Ga 0.51972 0.98028 0.75000 1.00000
  Ga2 Ga 0.48028 0.01972 0.25000 1.00000
  Ga3 Ga 0.98028 0.51972 0.25000 1.00000
  Ga4 Ga 0.01972 0.48028 0.75000 1.00000
  Ga5 Ga 0.50000 0.50000 0.50000 1.00000
  Ga6 Ga 0.00000 0.00000 0.00000 1.00000
  Pt1 Pt 0.31924 0.68076 0.47510 1.00000
  Pt2 Pt 0.68076 0.31924 0.52490 1.00000
  Pt3 Pt 0.18076 0.81924 0.97510 1.00000
  Pt4 Pt 0.81924 0.18076 0.02490 1.00000
  Pt5 Pt 0.68958 0.81042 0.75000 1.00000
  Pt6 Pt 0.31042 0.18958 0.25000 1.00000
  Pt7 Pt 0.81042 0.68958 0.25000 1.00000
  Pt8 Pt 0.18958 0.31042 0.75000 1.00000
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