MnV2N3

Alexandria ALEX

Alex-ID: agm014115347 · 空间群: Pnma (#62)

Alexandria Database API

基础信息

化学式

MnV2N3

Alex-ID

agm014115347

元素数

位点数

空间群

Pnma (#62)

晶系

orthorhombic

体积

212.59

Å³

晶胞参数 a

4.0722

晶胞参数 b

5.9221

晶胞参数 c

8.8156

α 角

90.00

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

MnV2N3

4.00 · 16.7%

8.00 · 33.3%

12.00 · 50.0%

能量与稳定性

凸包上方能量

0.1539

eV/atom

形成能

-0.9047

eV/atom

校正后总能量

-226.7706

原始总能量

-226.7706

电子结构

间接带隙

0.0000

直接带隙

0.0056

费米能级态密度

16.4370

总磁矩

11.7343

μB

其他信息

原型 ID

AB2C3_768_spg14

分解产物

VN MnN

计算时间

2024-10-22 11:39:10.153487

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: agm014115347).

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 agm014115347
data_agm014115347
_cell_length_a     4.07215
_cell_length_b     5.92209
_cell_length_c     8.81560
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       212.59401
_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 0.75000 0.38723 0.09200 1.00000
  Mn2 Mn 0.75000 0.88723 0.40800 1.00000
  Mn3 Mn 0.25000 0.11277 0.59200 1.00000
  Mn4 Mn 0.25000 0.61277 0.90800 1.00000
  V1 V 0.75000 0.38979 0.73737 1.00000
  V2 V 0.75000 0.88979 0.76263 1.00000
  V3 V 0.75000 0.39072 0.42446 1.00000
  V4 V 0.75000 0.89072 0.07554 1.00000
  V5 V 0.25000 0.10928 0.92446 1.00000
  V6 V 0.25000 0.60928 0.57554 1.00000
  V7 V 0.25000 0.11021 0.23737 1.00000
  V8 V 0.25000 0.61021 0.26263 1.00000
  N1 N 0.75000 0.12849 0.58421 1.00000
  N2 N 0.75000 0.62849 0.91579 1.00000
  N3 N 0.75000 0.14222 0.91783 1.00000
  N4 N 0.75000 0.64222 0.58217 1.00000
  N5 N 0.75000 0.13201 0.24921 1.00000
  N6 N 0.75000 0.63201 0.25079 1.00000
  N7 N 0.25000 0.36799 0.74921 1.00000
  N8 N 0.25000 0.86799 0.75079 1.00000
  N9 N 0.25000 0.35778 0.41783 1.00000
  N10 N 0.25000 0.85778 0.08217 1.00000
  N11 N 0.25000 0.37151 0.08421 1.00000
  N12 N 0.25000 0.87151 0.41579 1.00000

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