MnVP2(HO5)2

Alexandria ALEX

Alex-ID: agm005229767 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

MnVP2(HO5)2

Alex-ID

agm005229767

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

177.27

Å³

晶胞参数 a

5.1765

晶胞参数 b

5.1091

晶胞参数 c

9.1421

α 角

107.50

β 角

103.70

γ 角

119.70

组成

元素组成（原子分数）

组成信息

化学式

MnVP2(HO5)2

1.00 · 6.3%

2.00 · 12.5%

10.00 · 62.5%

能量与稳定性

凸包上方能量

1.3235

eV/atom

形成能

-0.9647

eV/atom

校正后总能量

-100.6039

原始总能量

-90.2182

电子结构

间接带隙

0.0000

直接带隙

0.0522

费米能级态密度

3.7690

总磁矩

4.2117

μB

其他信息

原型 ID

ABC2D2E10_30_spg2

分解产物

MnPH2O5 VPO5

计算时间

2023-05-07 04:40:36.389392

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: agm005229767).

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 agm005229767
data_agm005229767
_cell_length_a     5.17650
_cell_length_b     5.10913
_cell_length_c     9.14213
_cell_angle_alpha  107.49934
_cell_angle_beta   103.69507
_cell_angle_gamma  119.69980
_cell_volume       177.26522
_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 0.00000 1.00000
  V1 V 0.00000 0.00000 0.50000 1.00000
  P1 P 0.25841 0.86716 0.74073 1.00000
  P2 P 0.74159 0.13284 0.25927 1.00000
  H1 H 0.60656 0.14718 0.81827 1.00000
  H2 H 0.39344 0.85282 0.18173 1.00000
  O1 O 0.66273 0.69362 0.74712 1.00000
  O2 O 0.67232 0.08438 0.54331 1.00000
  O3 O 0.31311 0.56064 0.66379 1.00000
  O4 O 0.66171 0.59530 0.05060 1.00000
  O5 O 0.82055 0.19655 0.11311 1.00000
  O6 O 0.17945 0.80345 0.88689 1.00000
  O7 O 0.33829 0.40470 0.94940 1.00000
  O8 O 0.68689 0.43936 0.33621 1.00000
  O9 O 0.32768 0.91562 0.45669 1.00000
  O10 O 0.33727 0.30638 0.25288 1.00000

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