导航

HEAS Data Platform · 材料科学计算数据库

Ac2Ga(HO3)2

Alexandria ALEX

Alex-ID: agm004570945 · 空间群: R-3m (#166)

基础信息

化学式
Ac2Ga(HO3)2
Alex-ID
agm004570945
元素数
4
位点数
11
空间群
R-3m (#166)
晶系
trigonal
体积
121.67
ų
晶胞参数 a
5.2593
Å
晶胞参数 b
5.2593
Å
晶胞参数 c
5.9178
Å
α 角
63.62
°
β 角
63.62
°
γ 角
60.00
°

组成

元素组成(原子分数)
组成信息
化学式
Ac2Ga(HO3)2
Ac
2.00 · 18.2%
Ga
1.00 · 9.1%
H
2.00 · 18.2%
O
6.00 · 54.5%

能量与稳定性

凸包上方能量
0.3847
eV/atom
形成能
-2.3412
eV/atom
校正后总能量
-73.2280
eV
原始总能量
-69.0142
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
4.7761
总磁矩
0.0011
μB

其他信息

原型 ID

AB2C2D6_26_spg166

分解产物

AcO3 Ac(HO)3 AcGaO3

计算时间

2022-06-23 17:07:44.469992

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: agm004570945).

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 agm004570945
data_agm004570945
_cell_length_a     5.25933
_cell_length_b     5.25933
_cell_length_c     5.91778
_cell_angle_alpha  63.61720
_cell_angle_beta   63.61720
_cell_angle_gamma  60.00000
_cell_volume       121.67474
_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
  Ac1 Ac 0.76208 0.76208 0.71377 1.00000
  Ac2 Ac 0.23792 0.23792 0.28623 1.00000
  Ga1 Ga 0.00000 0.00000 0.00000 1.00000
  H1 H 0.41786 0.41786 0.74643 1.00000
  H2 H 0.58214 0.58214 0.25357 1.00000
  O1 O 0.74668 0.74668 0.24186 1.00000
  O2 O 0.26479 0.74668 0.24186 1.00000
  O3 O 0.74668 0.26479 0.24186 1.00000
  O4 O 0.25332 0.73521 0.75814 1.00000
  O5 O 0.73521 0.25332 0.75814 1.00000
  O6 O 0.25332 0.25332 0.75814 1.00000
获取直接链接