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ZrNiN

Alexandria ALEX

Alex-ID: agm002104666 · 空间群: Imm2 (#44)

Alexandria Database API

基础信息

化学式
ZrNiN
Alex-ID
agm002104666
元素数
3
位点数
12
空间群
Imm2 (#44)
晶系
orthorhombic
体积
164.18
ų
晶胞参数 a
3.9081
Å
晶胞参数 b
9.2515
Å
晶胞参数 c
4.5409
Å
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
ZrNiN
Ni
4.00 · 33.3%
Zr
4.00 · 33.3%
N
4.00 · 33.3%

能量与稳定性

凸包上方能量
0.3451
eV/atom
形成能
-0.9086
eV/atom
校正后总能量
-100.0406
eV
原始总能量
-100.0406
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0409
eV
费米能级态密度
4.3857
总磁矩
0.0000
μB

其他信息

原型 ID

ABC_5040_spg8

分解产物

Zr2NiN2 Ni

计算时间

2021-11-14 19:43:56

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: agm002104666).

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 agm002104666
data_agm002104666
_cell_length_a     3.90806
_cell_length_b     9.25151
_cell_length_c     4.54087
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       164.17746
_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
  Ni1 Ni 0.00000 0.50000 0.50368 1.00000
  Ni2 Ni 0.50000 0.00000 0.00368 1.00000
  Ni3 Ni 0.00000 0.00000 0.30852 1.00000
  Ni4 Ni 0.50000 0.50000 0.80852 1.00000
  Zr1 Zr 0.00000 0.81038 0.80005 1.00000
  Zr2 Zr 0.00000 0.18962 0.80005 1.00000
  Zr3 Zr 0.50000 0.31038 0.30005 1.00000
  Zr4 Zr 0.50000 0.68962 0.30005 1.00000
  N1 N 0.00000 0.20397 0.31217 1.00000
  N2 N 0.00000 0.79603 0.31217 1.00000
  N3 N 0.50000 0.70397 0.81217 1.00000
  N4 N 0.50000 0.29603 0.81217 1.00000
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