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Ca2HfTiO6

Alexandria ALEX

Alex-ID: agm016487409 · 空间群: C2/m (#12)

基础信息

化学式
Ca2HfTiO6
Alex-ID
agm016487409
元素数
4
位点数
10
空间群
C2/m (#12)
晶系
monoclinic
体积
122.95
ų
晶胞参数 a
5.5566
Å
晶胞参数 b
5.5566
Å
晶胞参数 c
5.5781
Å
α 角
60.30
°
β 角
60.30
°
γ 角
60.68
°

组成

元素组成(原子分数)
组成信息
化学式
Ca2HfTiO6
Ca
2.00 · 20.0%
Hf
1.00 · 10.0%
Ti
1.00 · 10.0%
O
6.00 · 60.0%

能量与稳定性

凸包上方能量
0.0268
eV/atom
形成能
-3.6651
eV/atom
校正后总能量
-88.2524
eV
原始总能量
-84.0387
eV

电子结构

间接带隙
2.8058
eV
直接带隙
2.8067
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D6_1_spg225

分解产物

CaHfO3 CaTiO3

计算时间

2024-10-01 13:02:24.472780

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: agm016487409).

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 agm016487409
data_agm016487409
_cell_length_a     5.55660
_cell_length_b     5.55660
_cell_length_c     5.57807
_cell_angle_alpha  60.29598
_cell_angle_beta   60.29598
_cell_angle_gamma  60.67842
_cell_volume       122.94570
_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
  Ca1 Ca 0.25084 0.25084 0.23079 1.00000
  Ca2 Ca 0.74916 0.74916 0.76921 1.00000
  Hf1 Hf 0.50000 0.50000 0.50000 1.00000
  Ti1 Ti 0.00000 0.00000 0.00000 1.00000
  O1 O 0.19046 0.70058 0.81124 1.00000
  O2 O 0.29942 0.80954 0.18876 1.00000
  O3 O 0.80954 0.29942 0.18876 1.00000
  O4 O 0.70058 0.19046 0.81124 1.00000
  O5 O 0.24325 0.24325 0.65766 1.00000
  O6 O 0.75675 0.75675 0.34234 1.00000
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