导航

HEAS Data Platform · 材料科学计算数据库

Ac2Hf2O7

Alexandria ALEX

Alex-ID: agm005572045 · 空间群: Fd-3m (#227)

Alexandria Database API

基础信息

化学式
Ac2Hf2O7
Alex-ID
agm005572045
元素数
3
位点数
22
空间群
Fd-3m (#227)
晶系
cubic
体积
332.89
ų
晶胞参数 a
7.7793
Å
晶胞参数 b
7.7793
Å
晶胞参数 c
7.7793
Å
α 角
60.00
°
β 角
60.00
°
γ 角
60.00
°

组成

元素组成（原子分数）
组成信息
化学式
Ac2Hf2O7
Ac
4.00 · 18.2%
Hf
4.00 · 18.2%
O
14.00 · 63.6%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-4.0012
eV/atom
校正后总能量
-213.6877
eV
原始总能量
-203.8557
eV

电子结构

间接带隙
4.4396
eV
直接带隙
4.4396
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

A2B2C7_0_spg227

分解产物

Ac2Hf2O7

计算时间

2023-06-04 21:13:46.084096

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: agm005572045).

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 agm005572045
data_agm005572045
_cell_length_a     7.77930
_cell_length_b     7.77930
_cell_length_c     7.77930
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       332.89458
_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 0.62500 0.62500 0.62500 1.00000
  Ac2 Ac 0.62500 0.62500 0.12500 1.00000
  Ac3 Ac 0.62500 0.12500 0.62500 1.00000
  Ac4 Ac 0.12500 0.62500 0.62500 1.00000
  Hf1 Hf 0.62500 0.12500 0.12500 1.00000
  Hf2 Hf 0.12500 0.62500 0.12500 1.00000
  Hf3 Hf 0.12500 0.12500 0.62500 1.00000
  Hf4 Hf 0.12500 0.12500 0.12500 1.00000
  O1 O 0.20071 0.20071 0.79929 1.00000
  O2 O 0.20071 0.79929 0.20071 1.00000
  O3 O 0.45071 0.04929 0.45071 1.00000
  O4 O 0.45071 0.45071 0.04929 1.00000
  O5 O 0.75000 0.75000 0.75000 1.00000
  O6 O 0.79929 0.20071 0.20071 1.00000
  O7 O 0.45071 0.04929 0.04929 1.00000
  O8 O 0.04929 0.45071 0.45071 1.00000
  O9 O 0.04929 0.04929 0.45071 1.00000
  O10 O 0.04929 0.45071 0.04929 1.00000
  O11 O 0.20071 0.79929 0.79929 1.00000
  O12 O 0.50000 0.50000 0.50000 1.00000
  O13 O 0.79929 0.20071 0.79929 1.00000
  O14 O 0.79929 0.79929 0.20071 1.00000
获取直接链接