导航

HEAS Data Platform · 材料科学计算数据库

Mn2Cr3RhO8

Alexandria ALEX

Alex-ID: agm040313461 · 空间群: R-3m (#166)

Alexandria Database API

基础信息

化学式
Mn2Cr3RhO8
Alex-ID
agm040313461
元素数
4
位点数
14
空间群
R-3m (#166)
晶系
trigonal
体积
161.13
ų
晶胞参数 a
6.1234
Å
晶胞参数 b
6.1234
Å
晶胞参数 c
6.1234
Å
α 角
59.67
°
β 角
59.67
°
γ 角
59.67
°

组成

元素组成（原子分数）
组成信息
化学式
Mn2Cr3RhO8
Mn
2.00 · 14.3%
Cr
3.00 · 21.4%
Rh
1.00 · 7.1%
O
8.00 · 57.1%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-2.0912
eV/atom
校正后总能量
-123.5034
eV
原始总能量
-108.4844
eV

电子结构

间接带隙
1.3527
eV
直接带隙
1.3563
eV
费米能级态密度
-0.0004
总磁矩
18.9861
μB

其他信息

原型 ID

AB2C3D8_101_spg2

分解产物

Mn2Cr3RhO8

计算时间

2024-12-23 05:09:27

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: agm040313461).

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 agm040313461
data_agm040313461
_cell_length_a     6.12343
_cell_length_b     6.12343
_cell_length_c     6.12343
_cell_angle_alpha  59.66837
_cell_angle_beta   59.66837
_cell_angle_gamma  59.66837
_cell_volume       161.13302
_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
  Mn1 Mn 0.12722 0.12722 0.12722 1.00000
  Mn2 Mn 0.87278 0.87278 0.87278 1.00000
  Cr1 Cr 0.00000 0.50000 0.50000 1.00000
  Cr2 Cr 0.50000 0.00000 0.50000 1.00000
  Cr3 Cr 0.50000 0.50000 0.00000 1.00000
  Rh1 Rh 0.50000 0.50000 0.50000 1.00000
  O1 O 0.73561 0.73561 0.73561 1.00000
  O2 O 0.28876 0.74089 0.74089 1.00000
  O3 O 0.74089 0.28876 0.74089 1.00000
  O4 O 0.74089 0.74089 0.28876 1.00000
  O5 O 0.26439 0.26439 0.26439 1.00000
  O6 O 0.71124 0.25911 0.25911 1.00000
  O7 O 0.25911 0.71124 0.25911 1.00000
  O8 O 0.25911 0.25911 0.71124 1.00000
获取直接链接