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ZrTi2FeN4

Alexandria ALEX

Alex-ID: agm011695239 · 空间群: Imma (#74)

基础信息

化学式
ZrTi2FeN4
Alex-ID
agm011695239
元素数
4
位点数
16
空间群
Imma (#74)
晶系
orthorhombic
体积
165.94
ų
晶胞参数 a
6.1641
Å
晶胞参数 b
6.1641
Å
晶胞参数 c
6.1641
Å
α 角
119.68
°
β 角
120.05
°
γ 角
90.23
°

组成

元素组成(原子分数)
组成信息
化学式
ZrTi2FeN4
Zr
2.00 · 12.5%
Ti
4.00 · 25.0%
Fe
2.00 · 12.5%
N
8.00 · 50.0%

能量与稳定性

凸包上方能量
0.1077
eV/atom
形成能
-1.3894
eV/atom
校正后总能量
-151.4523
eV
原始总能量
-151.4523
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0139
eV
费米能级态密度
7.1056
总磁矩
7.0369
μB

其他信息

原型 ID

ABC2D4_74_spg74

分解产物

Zr3N4 Fe3N TiN FeN

计算时间

2024-06-27 09:27:27.093947

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: agm011695239).

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 agm011695239
data_agm011695239
_cell_length_a     6.16407
_cell_length_b     6.16407
_cell_length_c     6.16407
_cell_angle_alpha  119.68163
_cell_angle_beta   120.05045
_cell_angle_gamma  90.23247
_cell_volume       165.94244
_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 0.50000 0.00000 0.00000 1.00000
  Zr2 Zr 0.50000 0.50000 0.50000 1.00000
  Ti1 Ti 0.50000 0.50000 0.00000 1.00000
  Ti2 Ti 0.00000 0.50000 0.50000 1.00000
  Ti3 Ti 0.00000 0.50000 0.00000 1.00000
  Ti4 Ti 0.00000 0.00000 0.50000 1.00000
  Fe1 Fe 0.00000 0.00000 0.00000 1.00000
  Fe2 Fe 0.50000 0.00000 0.50000 1.00000
  N1 N 0.24327 0.25702 0.51375 1.00000
  N2 N 0.24327 0.72951 0.98625 1.00000
  N3 N 0.75673 0.27049 0.01375 1.00000
  N4 N 0.75673 0.74298 0.48625 1.00000
  N5 N 0.24301 0.25556 0.98745 1.00000
  N6 N 0.76810 0.25556 0.51255 1.00000
  N7 N 0.23190 0.74444 0.48745 1.00000
  N8 N 0.75699 0.74444 0.01255 1.00000
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