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BaZr2U2N7

Alexandria ALEX

Alex-ID: agm004589134 · 空间群: I4/mmm (#139)

基础信息

化学式
BaZr2U2N7
Alex-ID
agm004589134
元素数
4
位点数
12
空间群
I4/mmm (#139)
晶系
tetragonal
体积
184.19
ų
晶胞参数 a
4.4384
Å
晶胞参数 b
4.4391
Å
晶胞参数 c
9.8612
Å
α 角
103.01
°
β 角
103.01
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
BaZr2U2N7
Ba
1.00 · 8.3%
Zr
2.00 · 16.7%
U
2.00 · 16.7%
N
7.00 · 58.3%

能量与稳定性

凸包上方能量
0.0236
eV/atom
形成能
-1.5720
eV/atom
校正后总能量
-116.1266
eV
原始总能量
-116.1266
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
1.5832
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C2D7_10_spg44

分解产物

ZrN BaZrN2 UN2

计算时间

2022-06-26 00:31:14.549988

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: agm004589134).

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 agm004589134
data_agm004589134
_cell_length_a     4.43844
_cell_length_b     4.43905
_cell_length_c     9.86115
_cell_angle_alpha  103.00728
_cell_angle_beta   103.00563
_cell_angle_gamma  90.00000
_cell_volume       184.18521
_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 0.00000 0.00000 0.00000 1.00000
  Zr1 Zr 0.25002 0.75000 0.50003 1.00000
  Zr2 Zr 0.74998 0.24997 0.49997 1.00000
  U1 U 0.38594 0.38591 0.77188 1.00000
  U2 U 0.61406 0.61404 0.22812 1.00000
  N1 N 0.37134 0.87131 0.74269 1.00000
  N2 N 0.73164 0.73164 0.46329 1.00000
  N3 N 0.12861 0.62861 0.25722 1.00000
  N4 N 0.62866 0.12866 0.25731 1.00000
  N5 N 0.26836 0.26834 0.53671 1.00000
  N6 N 0.87139 0.37135 0.74278 1.00000
  N7 N 0.50000 0.49985 1.00000 1.00000
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