导航

HEAS Data Platform · 材料科学计算数据库

Sr2Ca3Ga4

Alexandria ALEX

Alex-ID: agm005683095 · 空间群: P2_1/c (#14)

基础信息

化学式
Sr2Ca3Ga4
Alex-ID
agm005683095
元素数
3
位点数
18
空间群
P2_1/c (#14)
晶系
monoclinic
体积
546.67
ų
晶胞参数 a
8.2408
Å
晶胞参数 b
8.2853
Å
晶胞参数 c
8.3478
Å
α 角
90.00
°
β 角
90.00
°
γ 角
106.44
°

组成

元素组成(原子分数)
组成信息
化学式
Sr2Ca3Ga4
Sr
4.00 · 22.2%
Ca
6.00 · 33.3%
Ga
8.00 · 44.4%

能量与稳定性

凸包上方能量
0.0215
eV/atom
形成能
-0.3882
eV/atom
校正后总能量
-49.9931
eV
原始总能量
-49.9931
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0027
eV
费米能级态密度
14.7038
总磁矩
0.0000
μB

其他信息

原型 ID

A2B3C4_99_spg14

分解产物

Ca8Ga7 Sr8Ga7 Ca28Ga11

计算时间

2023-06-26 19:36:05.490010

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: agm005683095).

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 agm005683095
data_agm005683095
_cell_length_a     8.24077
_cell_length_b     8.28526
_cell_length_c     8.34780
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  106.43615
_cell_volume       546.67118
_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
  Sr1 Sr 0.59069 0.19726 0.32504 1.00000
  Sr2 Sr 0.90931 0.80274 0.82504 1.00000
  Sr3 Sr 0.40931 0.80274 0.67496 1.00000
  Sr4 Sr 0.09069 0.19726 0.17496 1.00000
  Ca1 Ca 0.00000 0.50000 0.50000 1.00000
  Ca2 Ca 0.50000 0.50000 0.00000 1.00000
  Ca3 Ca 0.75002 0.24458 0.81658 1.00000
  Ca4 Ca 0.74998 0.75542 0.31658 1.00000
  Ca5 Ca 0.24998 0.75542 0.18342 1.00000
  Ca6 Ca 0.25002 0.24458 0.68342 1.00000
  Ga1 Ga 0.89344 0.08359 0.52888 1.00000
  Ga2 Ga 0.60656 0.91641 0.02888 1.00000
  Ga3 Ga 0.10656 0.91641 0.47112 1.00000
  Ga4 Ga 0.39344 0.08359 0.97112 1.00000
  Ga5 Ga 0.89352 0.49762 0.10911 1.00000
  Ga6 Ga 0.60648 0.50238 0.60911 1.00000
  Ga7 Ga 0.10648 0.50238 0.89089 1.00000
  Ga8 Ga 0.39352 0.49762 0.39089 1.00000
获取直接链接