导航

HEAS Data Platform · 材料科学计算数据库

ZrMn2N3

Alexandria ALEX

Alex-ID: agm017485961 · 空间群: C2/m (#12)

基础信息

化学式
ZrMn2N3
Alex-ID
agm017485961
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
118.94
ų
晶胞参数 a
5.3369
Å
晶胞参数 b
5.3369
Å
晶胞参数 c
5.1409
Å
α 角
80.10
°
β 角
80.10
°
γ 角
120.10
°

组成

元素组成(原子分数)
组成信息
化学式
ZrMn2N3
Zr
2.00 · 16.7%
Mn
4.00 · 33.3%
N
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0965
eV/atom
形成能
-0.8403
eV/atom
校正后总能量
-111.5733
eV
原始总能量
-111.5733
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0016
eV
费米能级态密度
3.7869
总磁矩
10.1966
μB

其他信息

原型 ID

AB2C3_935_spg12

分解产物

MnN ZrN

计算时间

2024-10-15 11:31:46.407424

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: agm017485961).

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 agm017485961
data_agm017485961
_cell_length_a     5.33686
_cell_length_b     5.33686
_cell_length_c     5.14090
_cell_angle_alpha  80.10338
_cell_angle_beta   80.10338
_cell_angle_gamma  120.09612
_cell_volume       118.94066
_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
  Zr1 Zr 0.33343 0.66657 0.50000 1.00000
  Zr2 Zr 0.66657 0.33343 0.50000 1.00000
  Mn1 Mn 0.50000 0.50000 0.00000 1.00000
  Mn2 Mn 0.00000 0.00000 0.50000 1.00000
  Mn3 Mn 0.16491 0.83509 0.00000 1.00000
  Mn4 Mn 0.83509 0.16491 0.00000 1.00000
  N1 N 0.23472 0.23472 0.76762 1.00000
  N2 N 0.76528 0.76528 0.23238 1.00000
  N3 N 0.90776 0.58220 0.77666 1.00000
  N4 N 0.58220 0.90776 0.77666 1.00000
  N5 N 0.41780 0.09224 0.22334 1.00000
  N6 N 0.09224 0.41780 0.22334 1.00000
获取直接链接