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BaHf2U2N7

Alexandria ALEX

Alex-ID: agm004589132 · 空间群: I4/mmm (#139)

基础信息

化学式
BaHf2U2N7
Alex-ID
agm004589132
元素数
4
位点数
12
空间群
I4/mmm (#139)
晶系
tetragonal
体积
180.94
ų
晶胞参数 a
4.4064
Å
晶胞参数 b
4.4064
Å
晶胞参数 c
9.8258
Å
α 角
102.96
°
β 角
102.96
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
BaHf2U2N7
Ba
1.00 · 8.3%
Hf
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
0.0269
eV/atom
形成能
-1.6297
eV/atom
校正后总能量
-119.6292
eV
原始总能量
-119.6292
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
2.3481
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C2D7_10_spg44

分解产物

U4N7 BaHfN2 Hf3N4 UN2

计算时间

2022-06-26 00:21:46.847623

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: agm004589132).

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 agm004589132
data_agm004589132
_cell_length_a     4.40640
_cell_length_b     4.40644
_cell_length_c     9.82579
_cell_angle_alpha  102.95811
_cell_angle_beta   102.95738
_cell_angle_gamma  90.00000
_cell_volume       180.93589
_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 0.00005 0.00000 1.00000
  Hf1 Hf 0.25000 0.75001 0.50000 1.00000
  Hf2 Hf 0.75000 0.25002 0.50000 1.00000
  U1 U 0.38501 0.38498 0.77002 1.00000
  U2 U 0.61499 0.61497 0.22998 1.00000
  N1 N 0.36917 0.86915 0.73833 1.00000
  N2 N 0.73430 0.73432 0.46860 1.00000
  N3 N 0.13084 0.63087 0.26167 1.00000
  N4 N 0.63083 0.13084 0.26167 1.00000
  N5 N 0.26570 0.26572 0.53140 1.00000
  N6 N 0.86916 0.36915 0.73833 1.00000
  N7 N 0.50000 0.49958 0.00000 1.00000
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