MnV15O24

Alexandria ALEX

Alex-ID: agm017601765 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

MnV15O24

Alex-ID

agm017601765

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

430.95

Å³

晶胞参数 a

5.5546

晶胞参数 b

9.1618

晶胞参数 c

9.1524

α 角

68.52

β 角

84.86

γ 角

85.05

组成

元素组成（原子分数）

组成信息

化学式

MnV15O24

1.00 · 2.5%

15.00 · 37.5%

24.00 · 60.0%

能量与稳定性

凸包上方能量

0.0143

eV/atom

形成能

-2.4641

eV/atom

校正后总能量

-363.5095

原始总能量

-319.7437

电子结构

间接带隙

0.5968

直接带隙

0.6382

费米能级态密度

-0.5474

总磁矩

34.0000

μB

其他信息

原型 ID

AB15C24_3_spg1

分解产物

MnV2O4 V2O3 V3O5

计算时间

2025-02-06 04:15:12

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: agm017601765).

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 agm017601765
data_agm017601765
_cell_length_a     5.55464
_cell_length_b     9.16182
_cell_length_c     9.15235
_cell_angle_alpha  68.51710
_cell_angle_beta   84.85560
_cell_angle_gamma  85.05082
_cell_volume       430.94687
_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 0.72299 0.93119 0.92919 1.00000
  V1 V 0.20242 0.92316 0.42817 1.00000
  V2 V 0.30523 0.82527 0.82795 1.00000
  V3 V 0.29679 0.57484 0.57579 1.00000
  V4 V 0.79890 0.82481 0.32509 1.00000
  V5 V 0.20741 0.67346 0.17437 1.00000
  V6 V 0.20173 0.42576 0.92604 1.00000
  V7 V 0.69850 0.67664 0.67554 1.00000
  V8 V 0.19964 0.17522 0.67593 1.00000
  V9 V 0.79736 0.32776 0.82375 1.00000
  V10 V 0.70050 0.42637 0.42487 1.00000
  V11 V 0.29637 0.32304 0.32620 1.00000
  V12 V 0.79892 0.57380 0.07299 1.00000
  V13 V 0.79629 0.07571 0.57463 1.00000
  V14 V 0.70213 0.17559 0.17820 1.00000
  V15 V 0.29814 0.07417 0.07594 1.00000
  O1 O 0.15416 0.96498 0.63127 1.00000
  O2 O 0.02545 0.77100 0.96153 1.00000
  O3 O 0.63544 0.87515 0.71774 1.00000
  O4 O 0.00307 0.72337 0.52390 1.00000
  O5 O 0.15092 0.87281 0.22187 1.00000
  O6 O 0.64566 0.97643 0.13394 1.00000
  O7 O 0.50247 0.77428 0.47289 1.00000
  O8 O 0.34322 0.62842 0.77933 1.00000
  O9 O 0.15095 0.37883 0.72569 1.00000
  O10 O 0.49964 0.71497 0.02604 1.00000
  O11 O 0.84561 0.52838 0.87382 1.00000
  O12 O 0.34787 0.52385 0.37586 1.00000
  O13 O 0.14754 0.47065 0.12645 1.00000
  O14 O 0.64981 0.47800 0.62263 1.00000
  O15 O 0.50390 0.27704 0.97187 1.00000
  O16 O 0.99839 0.27771 0.47256 1.00000
  O17 O 0.84922 0.62536 0.27119 1.00000
  O18 O 0.64942 0.37452 0.22319 1.00000
  O19 O 0.49769 0.22347 0.52767 1.00000
  O20 O 0.00380 0.22165 0.02830 1.00000
  O21 O 0.32838 0.02522 0.87374 1.00000
  O22 O 0.84894 0.13685 0.76467 1.00000
  O23 O 0.34508 0.12375 0.28074 1.00000
  O24 O 0.85005 0.02654 0.37846 1.00000

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