Ba5U2N6

Alexandria ALEX

Alex-ID: agm005673791 · 空间群: C2/c (#15)

Alexandria Database API

基础信息

化学式

Ba5U2N6

Alex-ID

agm005673791

元素数

位点数

空间群

C2/c (#15)

晶系

monoclinic

体积

768.73

Å³

晶胞参数 a

6.8757

晶胞参数 b

6.8757

晶胞参数 c

17.2799

α 角

92.06

β 角

92.06

γ 角

70.38

组成

元素组成（原子分数）

组成信息

化学式

Ba5U2N6

10.00 · 38.5%

4.00 · 15.4%

12.00 · 46.2%

能量与稳定性

凸包上方能量

0.1376

eV/atom

形成能

-0.9485

eV/atom

校正后总能量

-184.4705

原始总能量

-184.4705

电子结构

间接带隙

0.1527

直接带隙

0.2104

费米能级态密度

6.6562

总磁矩

0.1305

μB

其他信息

原型 ID

A2B5C6_121_spg15

分解产物

Ba3U4N9 Ba4UN4 Ba

计算时间

2023-06-20 12:00:12.962925

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: agm005673791).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm005673791
data_agm005673791
_cell_length_a     6.87575
_cell_length_b     6.87575
_cell_length_c     17.27985
_cell_angle_alpha  92.05711
_cell_angle_beta   92.05711
_cell_angle_gamma  70.37587
_cell_volume       768.72785
_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 0.68009 0.22558 0.97683 1.00000
  Ba2 Ba 0.77442 0.31991 0.52317 1.00000
  Ba3 Ba 0.31991 0.77442 0.02317 1.00000
  Ba4 Ba 0.22558 0.68009 0.47683 1.00000
  Ba5 Ba 0.88048 0.84691 0.65395 1.00000
  Ba6 Ba 0.15309 0.11952 0.84605 1.00000
  Ba7 Ba 0.11952 0.15309 0.34605 1.00000
  Ba8 Ba 0.84691 0.88048 0.15395 1.00000
  Ba9 Ba 0.52236 0.47764 0.75000 1.00000
  Ba10 Ba 0.47764 0.52236 0.25000 1.00000
  U1 U 0.36496 0.09840 0.58519 1.00000
  U2 U 0.90160 0.63504 0.91481 1.00000
  U3 U 0.63504 0.90160 0.41481 1.00000
  U4 U 0.09840 0.36496 0.08519 1.00000
  N1 N 0.12544 0.00721 0.57968 1.00000
  N2 N 0.99279 0.87456 0.92032 1.00000
  N3 N 0.87456 0.99279 0.42032 1.00000
  N4 N 0.00721 0.12544 0.07968 1.00000
  N5 N 0.57654 0.21100 0.63228 1.00000
  N6 N 0.78900 0.42346 0.86772 1.00000
  N7 N 0.42346 0.78900 0.36772 1.00000
  N8 N 0.21100 0.57654 0.13228 1.00000
  N9 N 0.59470 0.81716 0.53408 1.00000
  N10 N 0.18284 0.40530 0.96592 1.00000
  N11 N 0.40530 0.18284 0.46592 1.00000
  N12 N 0.81716 0.59470 0.03408 1.00000

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