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Ba2LaNi3O7

Alexandria ALEX

Alex-ID: agm010972702 · 空间群: Pmmm (#47)

Alexandria Database API

基础信息

化学式
Ba2LaNi3O7
Alex-ID
agm010972702
元素数
4
位点数
13
空间群
Pmmm (#47)
晶系
orthorhombic
体积
185.58
ų
晶胞参数 a
3.9664
Å
晶胞参数 b
4.0047
Å
晶胞参数 c
11.6830
Å
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
Ba2LaNi3O7
Ba
2.00 · 15.4%
La
1.00 · 7.7%
Ni
3.00 · 23.1%
O
7.00 · 53.8%

能量与稳定性

凸包上方能量
0.0586
eV/atom
形成能
-2.0237
eV/atom
校正后总能量
-87.1405
eV
原始总能量
-75.7324
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0089
eV
费米能级态密度
1.4596
总磁矩
5.0234
μB

其他信息

原型 ID

AB2C3D7_6_spg47

分解产物

Ba3La2Ni3O10 BaO NiO

计算时间

2024-04-23 15:43:23.654284

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: agm010972702).

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 agm010972702
data_agm010972702
_cell_length_a     3.96643
_cell_length_b     4.00468
_cell_length_c     11.68301
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       185.57611
_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 0.50000 0.00000 0.17897 1.00000
  Ba2 Ba 0.50000 0.00000 0.82103 1.00000
  La1 La 0.50000 0.00000 0.50000 1.00000
  Ni1 Ni 0.00000 0.50000 0.33416 1.00000
  Ni2 Ni 0.00000 0.50000 0.66584 1.00000
  Ni3 Ni 0.00000 0.50000 0.00000 1.00000
  O1 O 0.00000 0.50000 0.16031 1.00000
  O2 O 0.00000 0.50000 0.83969 1.00000
  O3 O 0.50000 0.50000 0.36673 1.00000
  O4 O 0.50000 0.50000 0.63327 1.00000
  O5 O 0.00000 0.00000 0.36700 1.00000
  O6 O 0.00000 0.00000 0.63300 1.00000
  O7 O 0.00000 0.00000 0.00000 1.00000
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