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Th2UBeN5

Alexandria ALEX

Alex-ID: agm005163069 · 空间群: Cmc2_1 (#36)

Alexandria Database API

基础信息

化学式
Th2UBeN5
Alex-ID
agm005163069
元素数
4
位点数
18
空间群
Cmc2_1 (#36)
晶系
orthorhombic
体积
244.42
ų
晶胞参数 a
3.4451
Å
晶胞参数 b
6.9787
Å
晶胞参数 c
10.4905
Å
α 角
90.00
°
β 角
90.00
°
γ 角
104.29
°

组成

元素组成（原子分数）
组成信息
化学式
Th2UBeN5
Th
4.00 · 22.2%
U
2.00 · 11.1%
Be
2.00 · 11.1%
N
10.00 · 55.6%

能量与稳定性

凸包上方能量
0.1252
eV/atom
形成能
-1.5744
eV/atom
校正后总能量
-167.5818
eV
原始总能量
-167.5818
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0293
eV
费米能级态密度
6.5014
总磁矩
0.7559
μB

其他信息

原型 ID

ABC2D5_217_spg36

分解产物

UN Th3UN6 Be3N2

计算时间

2023-01-21 04:44:59.264234

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: agm005163069).

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 agm005163069
data_agm005163069
_cell_length_a     3.44513
_cell_length_b     6.97875
_cell_length_c     10.49054
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  104.29001
_cell_volume       244.41682
_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
  Th1 Th 0.86994 0.73989 0.84288 1.00000
  Th2 Th 0.10943 0.21886 0.68879 1.00000
  Th3 Th 0.13006 0.26011 0.34288 1.00000
  Th4 Th 0.89057 0.78114 0.18879 1.00000
  U1 U 0.81774 0.63548 0.53078 1.00000
  U2 U 0.18226 0.36452 0.03078 1.00000
  Be1 Be 0.54806 0.09612 0.91631 1.00000
  Be2 Be 0.45194 0.90388 0.41631 1.00000
  N1 N 0.33820 0.67640 0.01836 1.00000
  N2 N 0.67867 0.35734 0.88746 1.00000
  N3 N 0.49247 0.98493 0.77413 1.00000
  N4 N 0.29232 0.58464 0.67233 1.00000
  N5 N 0.97231 0.94462 0.49293 1.00000
  N6 N 0.66180 0.32360 0.51836 1.00000
  N7 N 0.32133 0.64266 0.38746 1.00000
  N8 N 0.50753 0.01507 0.27413 1.00000
  N9 N 0.70768 0.41536 0.17233 1.00000
  N10 N 0.02769 0.05538 0.99293 1.00000
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