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Zr2U3N4

Alexandria ALEX

Alex-ID: agm005690259 · 空间群: C2/m (#12)

基础信息

化学式
Zr2U3N4
Alex-ID
agm005690259
元素数
3
位点数
9
空间群
C2/m (#12)
晶系
monoclinic
体积
137.10
ų
晶胞参数 a
3.3822
Å
晶胞参数 b
5.9146
Å
晶胞参数 c
7.4662
Å
α 角
76.49
°
β 角
76.91
°
γ 角
73.39
°

组成

元素组成(原子分数)
组成信息
化学式
Zr2U3N4
Zr
2.00 · 22.2%
U
3.00 · 33.3%
N
4.00 · 44.4%

能量与稳定性

凸包上方能量
0.1416
eV/atom
形成能
-1.4011
eV/atom
校正后总能量
-95.3805
eV
原始总能量
-95.3805
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0043
eV
费米能级态密度
14.2655
总磁矩
4.0802
μB

其他信息

原型 ID

A2B3C4_761_spg12

分解产物

ZrUN2 U

计算时间

2023-06-30 20:58:56.297865

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: agm005690259).

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 agm005690259
data_agm005690259
_cell_length_a     3.38221
_cell_length_b     5.91462
_cell_length_c     7.46618
_cell_angle_alpha  76.49054
_cell_angle_beta   76.90877
_cell_angle_gamma  73.38616
_cell_volume       137.10242
_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
  Zr1 Zr 0.61122 0.17293 0.60462 1.00000
  Zr2 Zr 0.38878 0.82707 0.39538 1.00000
  U1 U 0.00000 0.00000 0.00000 1.00000
  U2 U 0.19363 0.40716 0.20558 1.00000
  U3 U 0.80637 0.59284 0.79442 1.00000
  N1 N 0.79638 0.10258 0.30467 1.00000
  N2 N 0.20362 0.89742 0.69533 1.00000
  N3 N 0.40619 0.29494 0.89268 1.00000
  N4 N 0.59381 0.70506 0.10732 1.00000
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