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Zr3TiCr3N8

Alexandria ALEX

Alex-ID: agm065568664 · 空间群: R-3m (#166)

Alexandria Database API

基础信息

化学式
Zr3TiCr3N8
Alex-ID
agm065568664
元素数
4
位点数
15
空间群
R-3m (#166)
晶系
trigonal
体积
162.15
ų
晶胞参数 a
5.9733
Å
晶胞参数 b
5.9733
Å
晶胞参数 c
5.9733
Å
α 角
63.43
°
β 角
63.43
°
γ 角
63.43
°

组成

元素组成（原子分数）
组成信息
化学式
Zr3TiCr3N8
Zr
3.00 · 20.0%
Ti
1.00 · 6.7%
Cr
3.00 · 20.0%
N
8.00 · 53.3%

能量与稳定性

凸包上方能量
0.0804
eV/atom
形成能
-1.2523
eV/atom
校正后总能量
-144.8145
eV
原始总能量
-144.8144
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
3.5301
总磁矩
6.7766
μB

其他信息

原型 ID

AB3C3D8_3_spg12

分解产物

Ti6CrN8 Zr5N6 Zr3N4 CrN

计算时间

2024-08-15 01:32:42.265304

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: agm065568664).

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 agm065568664
data_agm065568664
_cell_length_a     5.97333
_cell_length_b     5.97333
_cell_length_c     5.97333
_cell_angle_alpha  63.43209
_cell_angle_beta   63.43209
_cell_angle_gamma  63.43209
_cell_volume       162.15120
_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 0.00000 0.50000 0.50000 1.00000
  Zr2 Zr 0.50000 0.00000 0.50000 1.00000
  Zr3 Zr 0.50000 0.50000 0.00000 1.00000
  Ti1 Ti 0.00000 0.00000 0.00000 1.00000
  Cr1 Cr 0.50000 0.00000 0.00000 1.00000
  Cr2 Cr 0.00000 0.50000 0.00000 1.00000
  Cr3 Cr 0.00000 0.00000 0.50000 1.00000
  N1 N 0.75789 0.75789 0.75789 1.00000
  N2 N 0.24211 0.24211 0.24211 1.00000
  N3 N 0.77506 0.24044 0.24044 1.00000
  N4 N 0.22494 0.75956 0.75956 1.00000
  N5 N 0.24044 0.77506 0.24044 1.00000
  N6 N 0.75956 0.22494 0.75956 1.00000
  N7 N 0.24044 0.24044 0.77506 1.00000
  N8 N 0.75956 0.75956 0.22494 1.00000
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