导航

HEAS Data Platform · 材料科学计算数据库

CaMn2AsO4

Alexandria ALEX

Alex-ID: agm004868614 · 空间群: C2/c (#15)

基础信息

化学式
CaMn2AsO4
Alex-ID
agm004868614
元素数
4
位点数
16
空间群
C2/c (#15)
晶系
monoclinic
体积
208.09
ų
晶胞参数 a
6.2778
Å
晶胞参数 b
6.2778
Å
晶胞参数 c
7.2535
Å
α 角
118.83
°
β 角
118.83
°
γ 角
90.61
°

组成

元素组成(原子分数)
组成信息
化学式
CaMn2AsO4
Ca
2.00 · 12.5%
Mn
4.00 · 25.0%
As
2.00 · 12.5%
O
8.00 · 50.0%

能量与稳定性

凸包上方能量
0.2512
eV/atom
形成能
-1.9346
eV/atom
校正后总能量
-120.6008
eV
原始总能量
-108.2591
eV

电子结构

间接带隙
0.1029
eV
直接带隙
0.2424
eV
费米能级态密度
1.3730
总磁矩
19.5056
μB

其他信息

原型 ID

ABC2D4_634_spg24

分解产物

Ca3(AsO4)2 MnO CaO As

计算时间

2022-07-18 15:32:50.715338

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: agm004868614).

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 agm004868614
data_agm004868614
_cell_length_a     6.27778
_cell_length_b     6.27778
_cell_length_c     7.25347
_cell_angle_alpha  118.83049
_cell_angle_beta   118.83058
_cell_angle_gamma  90.60535
_cell_volume       208.09249
_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 0.50000 0.00001 1.00000
  Ca2 Ca 1.00000 0.50000 0.49999 1.00000
  Mn1 Mn 0.50000 0.00000 0.00000 1.00000
  Mn2 Mn 0.50000 0.00000 0.50000 1.00000
  Mn3 Mn 0.00000 0.00000 0.50000 1.00000
  Mn4 Mn 0.50000 0.50000 1.00000 1.00000
  As1 As 0.50000 0.50000 0.50000 1.00000
  As2 As 0.99999 0.00000 1.00000 1.00000
  O1 O 0.24341 0.75558 0.97927 1.00000
  O2 O 0.74442 0.25659 0.52073 1.00000
  O3 O 0.25558 0.74340 0.47927 1.00000
  O4 O 0.75660 0.24442 0.02073 1.00000
  O5 O 0.80933 0.82833 0.10984 1.00000
  O6 O 0.67167 0.69067 0.39016 1.00000
  O7 O 0.32833 0.30934 0.60984 1.00000
  O8 O 0.19067 0.17167 0.89016 1.00000
获取直接链接