导航

HEAS Data Platform · 材料科学计算数据库

Zr3Ni2B2N3

Alexandria ALEX

Alex-ID: agm002199533 · 空间群: I4/mmm (#139)

基础信息

化学式
Zr3Ni2B2N3
Alex-ID
agm002199533
元素数
4
位点数
10
空间群
I4/mmm (#139)
晶系
tetragonal
体积
108.43
ų
晶胞参数 a
3.3394
Å
晶胞参数 b
3.3394
Å
晶胞参数 c
10.0047
Å
α 角
99.59
°
β 角
99.59
°
γ 角
90.02
°

组成

元素组成(原子分数)
组成信息
化学式
Zr3Ni2B2N3
Ni
2.00 · 20.0%
B
2.00 · 20.0%
Zr
3.00 · 30.0%
N
3.00 · 30.0%

能量与稳定性

凸包上方能量
0.0691
eV/atom
形成能
-1.2335
eV/atom
校正后总能量
-86.7592
eV
原始总能量
-86.7592
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
3.3129
总磁矩
-0.0001
μB

其他信息

原型 ID

A2B2C3D3_0_spg139

分解产物

Zr3(Ni10B3)2 ZrB2 ZrN BN

计算时间

2023-03-24 07:29:38.183956

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: agm002199533).

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 agm002199533
data_agm002199533
_cell_length_a     3.33945
_cell_length_b     3.33945
_cell_length_c     10.00473
_cell_angle_alpha  99.58661
_cell_angle_beta   99.58661
_cell_angle_gamma  90.02257
_cell_volume       108.43210
_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 0.25007 0.74993 0.50000 1.00000
  Ni2 Ni 0.74993 0.25007 0.50000 1.00000
  B1 B 0.81260 0.81260 0.62503 1.00000
  B2 B 0.18740 0.18740 0.37497 1.00000
  Zr1 Zr 0.62565 0.62565 0.25231 1.00000
  Zr2 Zr 0.37435 0.37435 0.74769 1.00000
  Zr3 Zr 0.00000 0.00000 0.00000 1.00000
  N1 N 0.88965 0.88966 0.77769 1.00000
  N2 N 0.50000 0.50000 0.00000 1.00000
  N3 N 0.11035 0.11035 0.22231 1.00000
获取直接链接