导航

HEAS Data Platform · 材料科学计算数据库

Ba2LiReN4

Alexandria ALEX

Alex-ID: agm003220133 · 空间群: P2_1/m (#11)

Alexandria Database API

基础信息

化学式
Ba2LiReN4
Alex-ID
agm003220133
元素数
4
位点数
16
空间群
P2_1/m (#11)
晶系
monoclinic
体积
285.30
ų
晶胞参数 a
6.0606
Å
晶胞参数 b
6.5891
Å
晶胞参数 c
7.5972
Å
α 角
70.12
°
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
Ba2LiReN4
Ba
4.00 · 25.0%
Li
2.00 · 12.5%
Re
2.00 · 12.5%
N
8.00 · 50.0%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-0.9733
eV/atom
校正后总能量
-115.6079
eV
原始总能量
-115.6079
eV

电子结构

间接带隙
1.8696
eV
直接带隙
1.8696
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D4_149_spg11

分解产物

Ba2LiReN4

计算时间

2021-12-06 10:04:07.358440

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: agm003220133).

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 agm003220133
data_agm003220133
_cell_length_a     6.06064
_cell_length_b     6.58912
_cell_length_c     7.59719
_cell_angle_alpha  70.11740
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       285.30347
_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 0.25000 0.26564 0.05253 1.00000
  Ba2 Ba 0.75000 0.73436 0.94747 1.00000
  Ba3 Ba 0.75000 0.81051 0.42023 1.00000
  Ba4 Ba 0.25000 0.18949 0.57977 1.00000
  Li1 Li 0.75000 0.35079 0.36954 1.00000
  Li2 Li 0.25000 0.64921 0.63046 1.00000
  Re1 Re 0.25000 0.70816 0.21460 1.00000
  Re2 Re 0.75000 0.29184 0.78540 1.00000
  N1 N 0.50723 0.46833 0.73388 1.00000
  N2 N 0.00723 0.53167 0.26612 1.00000
  N3 N 0.49277 0.53167 0.26612 1.00000
  N4 N 0.99277 0.46833 0.73388 1.00000
  N5 N 0.75000 0.11835 0.63479 1.00000
  N6 N 0.25000 0.88165 0.36521 1.00000
  N7 N 0.75000 0.12520 0.03274 1.00000
  N8 N 0.25000 0.87480 0.96726 1.00000
获取直接链接