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Ac3Ni2O9

Alexandria ALEX

Alex-ID: agm005608973 · 空间群: P-3m1 (#164)

基础信息

化学式
Ac3Ni2O9
Alex-ID
agm005608973
元素数
3
位点数
14
空间群
P-3m1 (#164)
晶系
trigonal
体积
178.21
ų
晶胞参数 a
5.4994
Å
晶胞参数 b
5.4994
Å
晶胞参数 c
6.8040
Å
α 角
90.00
°
β 角
90.00
°
γ 角
120.00
°

组成

元素组成(原子分数)
组成信息
化学式
Ac3Ni2O9
Ac
3.00 · 21.4%
Ni
2.00 · 14.3%
O
9.00 · 64.3%

能量与稳定性

凸包上方能量
0.1162
eV/atom
形成能
-2.3108
eV/atom
校正后总能量
-100.8682
eV
原始总能量
-90.2196
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
8.6648
总磁矩
-1.0721
μB

其他信息

原型 ID

A2B3C9_5_spg164

分解产物

AcNiO3 AcO3

计算时间

2023-06-14 08:58:27.013506

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: agm005608973).

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 agm005608973
data_agm005608973
_cell_length_a     5.49941
_cell_length_b     5.49941
_cell_length_c     6.80404
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00001
_cell_volume       178.20922
_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
  Ac1 Ac 0.66667 0.33333 0.65704 1.00000
  Ac2 Ac 0.00000 0.00000 0.00000 1.00000
  Ac3 Ac 0.33333 0.66667 0.34296 1.00000
  Ni1 Ni 0.66667 0.33333 0.16408 1.00000
  Ni2 Ni 0.33333 0.66667 0.83592 1.00000
  O1 O 0.17712 0.82288 0.67972 1.00000
  O2 O 0.17712 0.35424 0.67972 1.00000
  O3 O 0.50000 0.50000 0.00000 1.00000
  O4 O 0.82288 0.64576 0.32028 1.00000
  O5 O 0.35424 0.17712 0.32028 1.00000
  O6 O 0.64576 0.82288 0.67972 1.00000
  O7 O 0.82288 0.17712 0.32028 1.00000
  O8 O 0.00000 0.50000 0.00000 1.00000
  O9 O 0.50000 0.00000 0.00000 1.00000
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