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Ca3ReO6

Alexandria ALEX

Alex-ID: agm003571014 · 空间群: R-3 (#148)

Alexandria Database API

基础信息

化学式
Ca3ReO6
Alex-ID
agm003571014
元素数
3
位点数
20
空间群
R-3 (#148)
晶系
trigonal
体积
284.24
ų
晶胞参数 a
6.5784
Å
晶胞参数 b
6.5784
Å
晶胞参数 c
6.5784
Å
α 角
91.81
°
β 角
91.81
°
γ 角
91.81
°

组成

元素组成（原子分数）
组成信息
化学式
Ca3ReO6
Ca
6.00 · 30.0%
Re
2.00 · 10.0%
O
12.00 · 60.0%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-2.9452
eV/atom
校正后总能量
-155.3105
eV
原始总能量
-146.8830
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0074
eV
费米能级态密度
10.9404
总磁矩
2.0280
μB

其他信息

原型 ID

AB3C6_430_spg148

分解产物

Ca3ReO6

计算时间

2022-03-30 12:37:38.139980

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: agm003571014).

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 agm003571014
data_agm003571014
_cell_length_a     6.57838
_cell_length_b     6.57838
_cell_length_c     6.57838
_cell_angle_alpha  91.81188
_cell_angle_beta   91.81188
_cell_angle_gamma  91.81188
_cell_volume       284.24337
_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 0.43533 0.93213 0.74550 1.00000
  Ca2 Ca 0.93213 0.74550 0.43533 1.00000
  Ca3 Ca 0.25450 0.56467 0.06787 1.00000
  Ca4 Ca 0.74550 0.43533 0.93213 1.00000
  Ca5 Ca 0.06787 0.25450 0.56467 1.00000
  Ca6 Ca 0.56467 0.06787 0.25450 1.00000
  Re1 Re 0.00000 0.00000 0.00000 1.00000
  Re2 Re 0.50000 0.50000 0.50000 1.00000
  O1 O 0.28165 0.93905 0.06848 1.00000
  O2 O 0.06095 0.93152 0.71835 1.00000
  O3 O 0.57812 0.78277 0.45211 1.00000
  O4 O 0.93152 0.71835 0.06095 1.00000
  O5 O 0.45211 0.57812 0.78277 1.00000
  O6 O 0.21723 0.54789 0.42188 1.00000
  O7 O 0.78277 0.45211 0.57812 1.00000
  O8 O 0.54789 0.42188 0.21723 1.00000
  O9 O 0.06848 0.28165 0.93905 1.00000
  O10 O 0.42188 0.21723 0.54789 1.00000
  O11 O 0.93905 0.06848 0.28165 1.00000
  O12 O 0.71835 0.06095 0.93152 1.00000
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