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BaSrUN3

Alexandria ALEX

Alex-ID: agm063539620 · 空间群: P2_1/m (#11)

Alexandria Database API

基础信息

化学式
BaSrUN3
Alex-ID
agm063539620
元素数
4
位点数
12
空间群
P2_1/m (#11)
晶系
monoclinic
体积
219.71
ų
晶胞参数 a
6.4465
Å
晶胞参数 b
3.6736
Å
晶胞参数 c
9.2779
Å
α 角
90.00
°
β 角
89.35
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
BaSrUN3
Ba
2.00 · 16.7%
Sr
2.00 · 16.7%
U
2.00 · 16.7%
N
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0171
eV/atom
形成能
-1.2334
eV/atom
校正后总能量
-92.3162
eV
原始总能量
-92.3162
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0272
eV
费米能级态密度
5.0738
总磁矩
1.4796
μB

其他信息

原型 ID

ABCD3_61_spg11

分解产物

Ba4UN4 Ba3U4N9 Sr3UN4 Ba

计算时间

2025-03-05 07:38:57

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: agm063539620).

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 agm063539620
data_agm063539620
_cell_length_a     6.44645
_cell_length_b     3.67365
_cell_length_c     9.27793
_cell_angle_alpha  90.00000
_cell_angle_beta   89.34703
_cell_angle_gamma  90.00000
_cell_volume       219.70569
_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 0.24660 0.25000 0.50645 1.00000
  Ba2 Ba 0.75340 0.75000 0.49355 1.00000
  Sr1 Sr 0.42429 0.75000 0.15845 1.00000
  Sr2 Sr 0.57571 0.25000 0.84155 1.00000
  U1 U 0.92533 0.25000 0.15860 1.00000
  U2 U 0.07467 0.75000 0.84140 1.00000
  N1 N 0.64923 0.25000 0.27663 1.00000
  N2 N 0.05123 0.75000 0.27563 1.00000
  N3 N 0.81630 0.75000 0.00562 1.00000
  N4 N 0.35077 0.75000 0.72337 1.00000
  N5 N 0.18370 0.25000 0.99438 1.00000
  N6 N 0.94877 0.25000 0.72437 1.00000
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