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Ba2Tl2Ni3O10

Alexandria ALEX

Alex-ID: agm005226258 · 空间群: Pm (#6)

基础信息

化学式
Ba2Tl2Ni3O10
Alex-ID
agm005226258
元素数
4
位点数
17
空间群
Pm (#6)
晶系
monoclinic
体积
252.06
ų
晶胞参数 a
3.7827
Å
晶胞参数 b
3.8170
Å
晶胞参数 c
17.4574
Å
α 角
90.07
°
β 角
90.15
°
γ 角
89.96
°

组成

元素组成(原子分数)
组成信息
化学式
Ba2Tl2Ni3O10
Ba
2.00 · 11.8%
Tl
2.00 · 11.8%
Ni
3.00 · 17.6%
O
10.00 · 58.8%

能量与稳定性

凸包上方能量
0.2286
eV/atom
形成能
-1.2149
eV/atom
校正后总能量
-96.1655
eV
原始总能量
-82.6506
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0041
eV
费米能级态密度
5.8372
总磁矩
4.2036
μB

其他信息

原型 ID

A2B2C3D10_21_spg1

分解产物

BaNiO3 Tl2O3 NiO

计算时间

2024-10-14 15:35:39

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: agm005226258).

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 agm005226258
data_agm005226258
_cell_length_a     3.78268
_cell_length_b     3.81700
_cell_length_c     17.45741
_cell_angle_alpha  90.07232
_cell_angle_beta   90.14950
_cell_angle_gamma  89.95941
_cell_volume       252.05772
_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
  Ba1 Ba 0.24028 0.20461 0.26154 1.00000
  Ba2 Ba 0.74685 0.70788 0.73858 1.00000
  Tl1 Tl 0.73914 0.70498 0.43302 1.00000
  Tl2 Tl 0.24071 0.20616 0.56750 1.00000
  Ni1 Ni 0.25297 0.20868 0.87287 1.00000
  Ni2 Ni 0.73891 0.70229 0.12460 1.00000
  Ni3 Ni 0.23749 0.70939 0.99498 1.00000
  O1 O 0.24490 0.70859 0.85986 1.00000
  O2 O 0.24636 0.20759 0.68311 1.00000
  O3 O 0.74908 0.20848 0.83951 1.00000
  O4 O 0.75857 0.71015 0.55221 1.00000
  O5 O 0.73795 0.70755 0.01480 1.00000
  O6 O 0.23912 0.70465 0.14525 1.00000
  O7 O 0.74110 0.70515 0.31747 1.00000
  O8 O 0.73907 0.20367 0.15721 1.00000
  O9 O 0.25695 0.20971 0.44840 1.00000
  O10 O 0.24100 0.20918 0.98214 1.00000
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