导航

HEAS Data Platform · 材料科学计算数据库

AcMn2MoO8

Alexandria ALEX

Alex-ID: agm004889539 · 空间群: C2/m (#12)

基础信息

化学式
AcMn2MoO8
Alex-ID
agm004889539
元素数
4
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
163.84
ų
晶胞参数 a
4.9030
Å
晶胞参数 b
4.9053
Å
晶胞参数 c
7.0072
Å
α 角
81.80
°
β 角
81.88
°
γ 角
81.80
°

组成

元素组成(原子分数)
组成信息
化学式
AcMn2MoO8
Ac
1.00 · 8.3%
Mn
2.00 · 16.7%
Mo
1.00 · 8.3%
O
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.2141
eV/atom
形成能
-2.2291
eV/atom
校正后总能量
-99.6940
eV
原始总能量
-87.1829
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0528
eV
费米能级态密度
5.0541
总磁矩
6.9874
μB

其他信息

原型 ID

ABC2D8_453_spg2

分解产物

Mn2O3 Ac4Mn6O19 MnO2 Ac2(MoO4)3

计算时间

2023-01-04 11:30:30.533574

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: agm004889539).

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 agm004889539
data_agm004889539
_cell_length_a     4.90303
_cell_length_b     4.90534
_cell_length_c     7.00723
_cell_angle_alpha  81.79524
_cell_angle_beta   81.88421
_cell_angle_gamma  81.79582
_cell_volume       163.83877
_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
  Ac1 Ac 0.00000 0.00000 0.50000 1.00000
  Mn1 Mn 0.46170 0.46157 0.73492 1.00000
  Mn2 Mn 0.53830 0.53843 0.26508 1.00000
  Mo1 Mo 0.00000 0.00000 0.00000 1.00000
  O1 O 0.20543 0.78793 0.20528 1.00000
  O2 O 0.73682 0.73992 0.05376 1.00000
  O3 O 0.79043 0.20776 0.20433 1.00000
  O4 O 0.79457 0.21207 0.79472 1.00000
  O5 O 0.26318 0.26008 0.94624 1.00000
  O6 O 0.20957 0.79224 0.79567 1.00000
  O7 O 0.65885 0.66258 0.50869 1.00000
  O8 O 0.34115 0.33742 0.49131 1.00000
获取直接链接