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ZrCu3(NiO3)2

Alexandria ALEX

Alex-ID: agm011619704 · 空间群: C2/m (#12)

基础信息

化学式
ZrCu3(NiO3)2
Alex-ID
agm011619704
元素数
4
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
146.40
ų
晶胞参数 a
5.3978
Å
晶胞参数 b
5.3978
Å
晶胞参数 c
6.0728
Å
α 角
81.43
°
β 角
81.43
°
γ 角
119.93
°

组成

元素组成(原子分数)
组成信息
化学式
ZrCu3(NiO3)2
Zr
1.00 · 8.3%
Cu
3.00 · 25.0%
Ni
2.00 · 16.7%
O
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0467
eV/atom
形成能
-1.5100
eV/atom
校正后总能量
-80.4645
eV
原始总能量
-71.9228
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0004
eV
费米能级态密度
6.4057
总磁矩
2.9453
μB

其他信息

原型 ID

AB2C3D6_207_spg12

分解产物

CuO ZrO2 Ni NiO

计算时间

2024-10-01 14:03:41.850449

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: agm011619704).

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 agm011619704
data_agm011619704
_cell_length_a     5.39783
_cell_length_b     5.39783
_cell_length_c     6.07283
_cell_angle_alpha  81.43476
_cell_angle_beta   81.43476
_cell_angle_gamma  119.93035
_cell_volume       146.39763
_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 0.00000 0.50000 1.00000
  Cu1 Cu 0.17490 0.82510 0.00000 1.00000
  Cu2 Cu 0.82510 0.17490 0.00000 1.00000
  Cu3 Cu 0.50000 0.50000 0.00000 1.00000
  Ni1 Ni 0.33323 0.66677 0.50000 1.00000
  Ni2 Ni 0.66677 0.33323 0.50000 1.00000
  O1 O 0.06335 0.72377 0.31367 1.00000
  O2 O 0.59916 0.59916 0.68620 1.00000
  O3 O 0.93665 0.27623 0.68633 1.00000
  O4 O 0.72377 0.06335 0.31367 1.00000
  O5 O 0.40084 0.40084 0.31380 1.00000
  O6 O 0.27623 0.93665 0.68633 1.00000
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