MnV4(AsO5)4

Alexandria ALEX

Alex-ID: agm021107555 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

MnV4(AsO5)4

Alex-ID

agm021107555

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

377.10

Å³

晶胞参数 a

5.3971

晶胞参数 b

7.6623

晶胞参数 c

10.4986

α 角

101.01

β 角

102.55

γ 角

111.29

组成

元素组成（原子分数）

组成信息

化学式

MnV4(AsO5)4

1.00 · 3.4%

4.00 · 13.8%

20.00 · 69.0%

能量与稳定性

凸包上方能量

0.0310

eV/atom

形成能

-1.9959

eV/atom

校正后总能量

-221.2861

原始总能量

-198.8315

电子结构

间接带隙

1.2614

直接带隙

1.4056

费米能级态密度

-0.0039

总磁矩

7.0000

μB

其他信息

原型 ID

AB4C4D20_2_spg1

分解产物

V4O9 Mn(AsO3)2 VAs2O7 V2O5

计算时间

2025-03-12 06:15:36

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: agm021107555).

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 agm021107555
data_agm021107555
_cell_length_a     5.39707
_cell_length_b     7.66230
_cell_length_c     10.49862
_cell_angle_alpha  101.00660
_cell_angle_beta   102.54810
_cell_angle_gamma  111.28639
_cell_volume       377.10455
_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 0.85375 0.53741 0.28340 1.00000
  V1 V 0.08377 0.01980 0.48909 1.00000
  V2 V 0.22931 0.26094 0.24509 1.00000
  V3 V 0.24945 0.77188 0.74451 1.00000
  V4 V 0.39652 0.49641 0.98061 1.00000
  As1 As 0.73515 0.20385 0.96724 1.00000
  As2 As 0.72166 0.29882 0.53814 1.00000
  As3 As 0.09324 0.78651 0.03809 1.00000
  As4 As 0.44814 0.71818 0.47449 1.00000
  O1 O 0.47799 0.27980 0.91848 1.00000
  O2 O 0.43972 0.24385 0.59764 1.00000
  O3 O 0.42674 0.41652 0.16715 1.00000
  O4 O 0.20666 0.02756 0.11311 1.00000
  O5 O 0.61867 0.30481 0.37174 1.00000
  O6 O 0.02281 0.74972 0.86481 1.00000
  O7 O 0.96673 0.53624 0.62382 1.00000
  O8 O 0.16694 0.92397 0.67069 1.00000
  O9 O 0.00636 0.32224 0.90906 1.00000
  O10 O 0.80981 0.64612 0.08486 1.00000
  O11 O 0.86039 0.13628 0.56591 1.00000
  O12 O 0.24683 0.83265 0.41071 1.00000
  O13 O 0.39501 0.58104 0.84835 1.00000
  O14 O 0.58313 0.95443 0.89483 1.00000
  O15 O 0.74680 0.75844 0.42802 1.00000
  O16 O 0.86669 0.26151 0.14243 1.00000
  O17 O 0.21186 0.47894 0.38258 1.00000
  O18 O 0.04338 0.08611 0.34220 1.00000
  O19 O 0.33793 0.69815 0.09402 1.00000
  O20 O 0.50993 0.74816 0.64641 1.00000

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