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MnV11B8

Alexandria ALEX

Alex-ID: agm008301033 · 空间群: P2/m (#10)

基础信息

化学式
MnV11B8
Alex-ID
agm008301033
元素数
3
位点数
20
空间群
P2/m (#10)
晶系
monoclinic
体积
194.89
ų
晶胞参数 a
3.0149
Å
晶胞参数 b
5.6848
Å
晶胞参数 c
11.3711
Å
α 角
89.98
°
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
MnV11B8
Mn
1.00 · 5.0%
V
11.00 · 55.0%
B
8.00 · 40.0%

能量与稳定性

凸包上方能量
0.0083
eV/atom
形成能
-0.7189
eV/atom
校正后总能量
-177.2709
eV
原始总能量
-177.2709
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0029
eV
费米能级态密度
7.9235
总磁矩
-0.0001
μB

其他信息

原型 ID

AB8C11_4_spg10

分解产物

V3B2 Mn3V4 VB

计算时间

2024-05-09 10:32:37.113279

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: agm008301033).

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 agm008301033
data_agm008301033
_cell_length_a     3.01493
_cell_length_b     5.68485
_cell_length_c     11.37114
_cell_angle_alpha  89.97722
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       194.89486
_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 0.50000 0.00000 1.00000
  V1 V 0.50000 0.17886 0.08790 1.00000
  V2 V 0.50000 0.17831 0.58955 1.00000
  V3 V 0.50000 0.82114 0.91210 1.00000
  V4 V 0.50000 0.82169 0.41045 1.00000
  V5 V 0.50000 0.32326 0.84111 1.00000
  V6 V 0.50000 0.32151 0.33743 1.00000
  V7 V 0.50000 0.67674 0.15889 1.00000
  V8 V 0.50000 0.67849 0.66257 1.00000
  V9 V 0.00000 0.50000 0.50000 1.00000
  V10 V 0.00000 0.99998 0.75115 1.00000
  V11 V 0.00000 0.00002 0.24885 1.00000
  B1 B 0.00000 0.61015 0.80880 1.00000
  B2 B 0.00000 0.61116 0.30386 1.00000
  B3 B 0.00000 0.38985 0.19120 1.00000
  B4 B 0.00000 0.38884 0.69614 1.00000
  B5 B 0.00000 0.88613 0.05512 1.00000
  B6 B 0.00000 0.88883 0.55573 1.00000
  B7 B 0.00000 0.11387 0.94488 1.00000
  B8 B 0.00000 0.11117 0.44427 1.00000
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