导航

HEAS Data Platform · 材料科学计算数据库

TlNiO3

Alexandria ALEX

Alex-ID: agm002171985 · 空间群: P-1 (#2)

基础信息

化学式
TlNiO3
Alex-ID
agm002171985
元素数
3
位点数
10
空间群
P-1 (#2)
晶系
triclinic
体积
121.40
ų
晶胞参数 a
5.2699
Å
晶胞参数 b
5.5277
Å
晶胞参数 c
5.9306
Å
α 角
59.71
°
β 角
60.39
°
γ 角
59.12
°

组成

元素组成(原子分数)
组成信息
化学式
TlNiO3
Ni
2.00 · 20.0%
Tl
2.00 · 20.0%
O
6.00 · 60.0%

能量与稳定性

凸包上方能量
0.1267
eV/atom
形成能
-0.8210
eV/atom
校正后总能量
-54.2591
eV
原始总能量
-45.7173
eV

电子结构

间接带隙
0.1641
eV
直接带隙
0.4271
eV
费米能级态密度
0.0000
总磁矩
2.0000
μB

其他信息

原型 ID

ABC3_20_spg148

分解产物

Tl2O3 NiO8 NiO

计算时间

2018-06-08 08:09:07

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: agm002171985).

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 agm002171985
data_agm002171985
_cell_length_a     5.26992
_cell_length_b     5.52769
_cell_length_c     5.93062
_cell_angle_alpha  59.70720
_cell_angle_beta   60.38868
_cell_angle_gamma  59.11611
_cell_volume       121.40222
_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 0.66230 0.65572 0.02276 1.00000
  Ni2 Ni 0.33770 0.34428 0.97724 1.00000
  Tl1 Tl 0.87354 0.87280 0.38711 1.00000
  Tl2 Tl 0.12646 0.12720 0.61289 1.00000
  O1 O 0.29668 0.54401 0.22974 1.00000
  O2 O 0.93656 0.30740 0.22400 1.00000
  O3 O 0.51901 0.96543 0.22739 1.00000
  O4 O 0.48099 0.03457 0.77261 1.00000
  O5 O 0.06344 0.69260 0.77600 1.00000
  O6 O 0.70332 0.45599 0.77026 1.00000
获取直接链接