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Zr2NiTe

Alexandria ALEX

Alex-ID: agm013201624 · 空间群: Cmcm (#63)

基础信息

化学式
Zr2NiTe
Alex-ID
agm013201624
元素数
3
位点数
8
空间群
Cmcm (#63)
晶系
orthorhombic
体积
173.78
ų
晶胞参数 a
12.2181
Å
晶胞参数 b
12.2181
Å
晶胞参数 c
3.8534
Å
α 角
90.00
°
β 角
90.00
°
γ 角
162.42
°

组成

元素组成(原子分数)
组成信息
化学式
Zr2NiTe
Zr
4.00 · 50.0%
Ni
2.00 · 25.0%
Te
2.00 · 25.0%

能量与稳定性

凸包上方能量
0.0470
eV/atom
形成能
-0.6315
eV/atom
校正后总能量
-57.0956
eV
原始总能量
-57.0956
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0122
eV
费米能级态密度
4.6114
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2_434_spg63

分解产物

Zr5Te4 ZrNi3 ZrNi

计算时间

2024-11-08 01:24:34.113101

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: agm013201624).

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 agm013201624
data_agm013201624
_cell_length_a     12.21807
_cell_length_b     12.21807
_cell_length_c     3.85336
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  162.41630
_cell_volume       173.77780
_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 0.13787 0.86213 0.25000 1.00000
  Zr2 Zr 0.86213 0.13787 0.75000 1.00000
  Zr3 Zr 0.44311 0.55689 0.25000 1.00000
  Zr4 Zr 0.55689 0.44311 0.75000 1.00000
  Ni1 Ni 0.97121 0.02879 0.75000 1.00000
  Ni2 Ni 0.02879 0.97121 0.25000 1.00000
  Te1 Te 0.68848 0.31152 0.75000 1.00000
  Te2 Te 0.31152 0.68848 0.25000 1.00000
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