导航

HEAS Data Platform · 材料科学计算数据库

MnCrHO2

Alexandria ALEX

Alex-ID: agm002082102 · 空间群: R3m (#160)

基础信息

化学式
MnCrHO2
Alex-ID
agm002082102
元素数
4
位点数
15
空间群
R3m (#160)
晶系
trigonal
体积
181.70
ų
晶胞参数 a
3.1228
Å
晶胞参数 b
3.1228
Å
晶胞参数 c
21.5154
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
MnCrHO2
Mn
3.00 · 20.0%
Cr
3.00 · 20.0%
H
3.00 · 20.0%
O
6.00 · 40.0%

能量与稳定性

凸包上方能量
0.3700
eV/atom
形成能
-1.2903
eV/atom
校正后总能量
-115.2022
eV
原始总能量
-99.9069
eV

电子结构

间接带隙
0.5659
eV
直接带隙
0.5659
eV
费米能级态密度
-0.0182
总磁矩
23.9991
μB

其他信息

原型 ID

ABCD2_1027_spg160

分解产物

MnCr2O4 Mn4H3 MnCrH2 H2O

计算时间

2021-11-09 10:42:12.909185

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: agm002082102).

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 agm002082102
data_agm002082102
_cell_length_a     3.12279
_cell_length_b     3.12279
_cell_length_c     21.51537
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       181.70467
_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 0.00000 0.00000 0.82151 1.00000
  Mn2 Mn 0.33333 0.66667 0.48818 1.00000
  Mn3 Mn 0.66667 0.33333 0.15484 1.00000
  Cr1 Cr 0.00000 0.00000 0.36676 1.00000
  Cr2 Cr 0.33333 0.66667 0.03342 1.00000
  Cr3 Cr 0.66667 0.33333 0.70009 1.00000
  H1 H 0.00000 0.00000 0.58409 1.00000
  H2 H 0.33333 0.66667 0.25075 1.00000
  H3 H 0.66667 0.33333 0.91742 1.00000
  O1 O 0.00000 0.00000 0.66138 1.00000
  O2 O 0.33333 0.66667 0.32805 1.00000
  O3 O 0.66667 0.33333 0.99472 1.00000
  O4 O 0.00000 0.00000 0.53722 1.00000
  O5 O 0.33333 0.66667 0.20389 1.00000
  O6 O 0.66667 0.33333 0.87056 1.00000
获取直接链接