Mn(WO4)2

Alexandria ALEX

Alex-ID: agm005266798 · 空间群: P2/c (#13)

Alexandria Database API

基础信息

化学式

Mn(WO4)2

Alex-ID

agm005266798

元素数

位点数

空间群

P2/c (#13)

晶系

monoclinic

体积

260.17

Å³

晶胞参数 a

5.6962

晶胞参数 b

5.0208

晶胞参数 c

10.3687

α 角

61.32

β 角

90.00

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Mn(WO4)2

2.00 · 9.1%

4.00 · 18.2%

16.00 · 72.7%

能量与稳定性

凸包上方能量

0.1508

eV/atom

形成能

-1.9145

eV/atom

校正后总能量

-191.6025

原始总能量

-159.6001

电子结构

间接带隙

0.6514

直接带隙

0.6838

费米能级态密度

-0.3680

总磁矩

5.8999

μB

其他信息

原型 ID

AB2C8_55_spg13

分解产物

MnO2 WO3

计算时间

2023-05-09 06:11:50.241677

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: agm005266798).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm005266798
data_agm005266798
_cell_length_a     5.69621
_cell_length_b     5.02078
_cell_length_c     10.36871
_cell_angle_alpha  61.32358
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       260.16681
_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 0.34863 0.00000 0.25000 1.00000
  Mn2 Mn 0.65137 0.00000 0.75000 1.00000
  W1 W 0.17455 0.73678 0.99636 1.00000
  W2 W 0.17455 0.26322 0.50364 1.00000
  W3 W 0.82545 0.26322 0.00364 1.00000
  W4 W 0.82545 0.73678 0.49636 1.00000
  O1 O 0.35417 0.56800 0.36078 1.00000
  O2 O 0.35417 0.43200 0.13922 1.00000
  O3 O 0.64583 0.43200 0.63922 1.00000
  O4 O 0.64583 0.56800 0.86078 1.00000
  O5 O 0.88632 0.02839 0.88966 1.00000
  O6 O 0.88632 0.97161 0.61034 1.00000
  O7 O 0.11368 0.97161 0.11034 1.00000
  O8 O 0.11368 0.02839 0.38966 1.00000
  O9 O 0.59223 0.99381 0.37739 1.00000
  O10 O 0.59223 0.00619 0.12261 1.00000
  O11 O 0.40777 0.00619 0.62261 1.00000
  O12 O 0.40777 0.99381 0.87739 1.00000
  O13 O 0.89140 0.54726 0.38515 1.00000
  O14 O 0.10860 0.45274 0.61485 1.00000
  O15 O 0.89140 0.45274 0.11485 1.00000
  O16 O 0.10860 0.54726 0.88515 1.00000

获取直接链接