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Mn8VAs4

Alexandria ALEX

Alex-ID: agm098045010 · 空间群: Pm (#6)

基础信息

化学式
Mn8VAs4
Alex-ID
agm098045010
元素数
3
位点数
13
空间群
Pm (#6)
晶系
monoclinic
体积
183.01
ų
晶胞参数 a
3.7805
Å
晶胞参数 b
7.3260
Å
晶胞参数 c
7.7480
Å
α 角
58.52
°
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
Mn8VAs4
Mn
8.00 · 61.5%
V
1.00 · 7.7%
As
4.00 · 30.8%

能量与稳定性

凸包上方能量
0.1512
eV/atom
形成能
-0.0525
eV/atom
校正后总能量
-101.7552
eV
原始总能量
-101.7552
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0014
eV
费米能级态密度
10.4933
总磁矩
9.0049
μB

其他信息

原型 ID

AB4C8_1349_spg6

分解产物

MnV Mn MnAs

计算时间

2025-06-19 20:19:31

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: agm098045010).

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 agm098045010
data_agm098045010
_cell_length_a     3.78054
_cell_length_b     7.32603
_cell_length_c     7.74800
_cell_angle_alpha  58.52115
_cell_angle_beta   90.00120
_cell_angle_gamma  90.00472
_cell_volume       183.01022
_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 0.15384 0.20837 0.17851 1.00000
  Mn2 Mn 0.65387 0.67777 0.18418 1.00000
  Mn3 Mn 0.15382 0.54127 0.73824 1.00000
  Mn4 Mn 0.15376 0.15738 0.72230 1.00000
  Mn5 Mn 0.65372 0.85663 0.39675 1.00000
  Mn6 Mn 0.65385 0.22831 0.40592 1.00000
  Mn7 Mn 0.65386 0.44875 0.59094 1.00000
  Mn8 Mn 0.65378 0.88479 0.80338 1.00000
  V1 V 0.65395 0.18302 0.93245 1.00000
  As1 As 0.15393 0.92453 0.09164 1.00000
  As2 As 0.65392 0.47595 0.00802 1.00000
  As3 As 0.15388 0.46828 0.39151 1.00000
  As4 As 0.15382 0.94494 0.55616 1.00000
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