ThNiO3

Alexandria ALEX

Alex-ID: agm002171984 · 空间群: Pnma (#62)

Alexandria Database API

基础信息

化学式

ThNiO3

Alex-ID

agm002171984

元素数

位点数

空间群

Pnma (#62)

晶系

orthorhombic

体积

246.78

Å³

晶胞参数 a

5.4084

晶胞参数 b

5.9346

晶胞参数 c

7.6886

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

ThNiO3

4.00 · 20.0%

12.00 · 60.0%

4.00 · 20.0%

能量与稳定性

凸包上方能量

0.2114

eV/atom

形成能

-2.7603

eV/atom

校正后总能量

-167.5293

原始总能量

-150.4459

电子结构

间接带隙

2.5830

直接带隙

2.5830

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

ABC3_7_spg63

分解产物

NiO ThO2

计算时间

2017-04-19 02:05:09

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: agm002171984).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm002171984
data_agm002171984
_cell_length_a     5.40844
_cell_length_b     5.93456
_cell_length_c     7.68856
_cell_angle_alpha  90.00000
_cell_angle_beta   89.99988
_cell_angle_gamma  90.00000
_cell_volume       246.77754
_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 0.00000 1.00000
  Ni2 Ni 0.50000 0.00000 0.50000 1.00000
  Ni3 Ni 0.00000 0.50000 0.50000 1.00000
  Ni4 Ni 0.50000 0.00000 0.00000 1.00000
  O1 O 0.68221 0.31304 0.44148 1.00000
  O2 O 0.81779 0.81304 0.05852 1.00000
  O3 O 0.31779 0.68696 0.55852 1.00000
  O4 O 0.18221 0.18696 0.94148 1.00000
  O5 O 0.18221 0.18696 0.55852 1.00000
  O6 O 0.31779 0.68696 0.94148 1.00000
  O7 O 0.81779 0.81304 0.44148 1.00000
  O8 O 0.68221 0.31304 0.05852 1.00000
  O9 O 0.11817 0.46001 0.25000 1.00000
  O10 O 0.38183 0.96001 0.25000 1.00000
  O11 O 0.88183 0.53999 0.75000 1.00000
  O12 O 0.61817 0.03999 0.75000 1.00000
  Th1 Th 0.47745 0.41572 0.75000 1.00000
  Th2 Th 0.02255 0.91572 0.75000 1.00000
  Th3 Th 0.52255 0.58428 0.25000 1.00000
  Th4 Th 0.97745 0.08428 0.25000 1.00000

获取直接链接