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CaErOsO6

Alexandria ALEX

Alex-ID: agm005083019 · 空间群: P-31c (#163)

Alexandria Database API

基础信息

化学式
CaErOsO6
Alex-ID
agm005083019
元素数
4
位点数
18
空间群
P-31c (#163)
晶系
trigonal
体积
253.99
ų
晶胞参数 a
5.4964
Å
晶胞参数 b
5.4964
Å
晶胞参数 c
9.7079
Å
α 角
90.00
°
β 角
90.00
°
γ 角
120.00
°

组成

元素组成（原子分数）
组成信息
化学式
CaErOsO6
Ca
2.00 · 11.1%
Er
2.00 · 11.1%
Os
2.00 · 11.1%
O
12.00 · 66.7%

能量与稳定性

凸包上方能量
0.0517
eV/atom
形成能
-2.6232
eV/atom
校正后总能量
-142.3058
eV
原始总能量
-133.8783
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
8.3646
总磁矩
-2.0729
μB

其他信息

原型 ID

ABCD6_10_spg163

分解产物

Er6OsO12 Ca3OsO6 OsO4

计算时间

2022-08-09 07:06:30.067222

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: agm005083019).

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 agm005083019
data_agm005083019
_cell_length_a     5.49645
_cell_length_b     5.49645
_cell_length_c     9.70787
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       253.99145
_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 0.00000 0.00000 0.00000 1.00000
  Ca2 Ca 0.00000 0.00000 0.50000 1.00000
  Er1 Er 0.33333 0.66667 0.25000 1.00000
  Er2 Er 0.66667 0.33333 0.75000 1.00000
  Os1 Os 0.66667 0.33333 0.25000 1.00000
  Os2 Os 0.33333 0.66667 0.75000 1.00000
  O1 O 0.66249 0.61859 0.13924 1.00000
  O2 O 0.95609 0.33751 0.13924 1.00000
  O3 O 0.33751 0.95609 0.63924 1.00000
  O4 O 0.04391 0.66249 0.86076 1.00000
  O5 O 0.38141 0.33751 0.36076 1.00000
  O6 O 0.95609 0.61859 0.36076 1.00000
  O7 O 0.61859 0.95609 0.86076 1.00000
  O8 O 0.66249 0.04391 0.36076 1.00000
  O9 O 0.04391 0.38141 0.63924 1.00000
  O10 O 0.38141 0.04391 0.13924 1.00000
  O11 O 0.61859 0.66249 0.63924 1.00000
  O12 O 0.33751 0.38141 0.86076 1.00000
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