导航

HEAS Data Platform · 材料科学计算数据库

CaCr4(HgO4)2

Alexandria ALEX

Alex-ID: agm005282363 · 空间群: R-3m (#166)

Alexandria Database API

基础信息

化学式
CaCr4(HgO4)2
Alex-ID
agm005282363
元素数
4
位点数
15
空间群
R-3m (#166)
晶系
trigonal
体积
193.77
ų
晶胞参数 a
6.7988
Å
晶胞参数 b
6.7988
Å
晶胞参数 c
6.7988
Å
α 角
54.51
°
β 角
54.51
°
γ 角
54.51
°

组成

元素组成（原子分数）
组成信息
化学式
CaCr4(HgO4)2
Ca
1.00 · 6.7%
Cr
4.00 · 26.7%
Hg
2.00 · 13.3%
O
8.00 · 53.3%

能量与稳定性

凸包上方能量
0.3389
eV/atom
形成能
-1.7840
eV/atom
校正后总能量
-107.6427
eV
原始总能量
-93.9723
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0207
eV
费米能级态密度
6.7556
总磁矩
12.8906
μB

其他信息

原型 ID

AB2C4D8_134_spg166

分解产物

CaCr2O4 Cr2HgO4 Hg

计算时间

2023-05-06 23:47:19.680877

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: agm005282363).

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 agm005282363
data_agm005282363
_cell_length_a     6.79884
_cell_length_b     6.79884
_cell_length_c     6.79884
_cell_angle_alpha  54.50770
_cell_angle_beta   54.50770
_cell_angle_gamma  54.50770
_cell_volume       193.76949
_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 0.50000 0.50000 0.50000 1.00000
  Cr1 Cr 0.00000 0.00000 0.50000 1.00000
  Cr2 Cr 0.00000 0.50000 0.00000 1.00000
  Cr3 Cr 0.50000 0.00000 0.00000 1.00000
  Cr4 Cr 0.00000 0.00000 0.00000 1.00000
  Hg1 Hg 0.34041 0.34041 0.34041 1.00000
  Hg2 Hg 0.65959 0.65959 0.65959 1.00000
  O1 O 0.21629 0.21629 0.21629 1.00000
  O2 O 0.19604 0.75860 0.75860 1.00000
  O3 O 0.75860 0.75860 0.19604 1.00000
  O4 O 0.75860 0.19604 0.75860 1.00000
  O5 O 0.24140 0.24140 0.80396 1.00000
  O6 O 0.24140 0.80396 0.24140 1.00000
  O7 O 0.78371 0.78371 0.78371 1.00000
  O8 O 0.80396 0.24140 0.24140 1.00000
获取直接链接