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Ac2UGaN5

Alexandria ALEX

Alex-ID: agm005161189 · 空间群: Cmc2_1 (#36)

基础信息

化学式
Ac2UGaN5
Alex-ID
agm005161189
元素数
4
位点数
18
空间群
Cmc2_1 (#36)
晶系
orthorhombic
体积
288.58
ų
晶胞参数 a
3.5637
Å
晶胞参数 b
7.6054
Å
晶胞参数 c
10.9521
Å
α 角
90.00
°
β 角
90.00
°
γ 角
103.55
°

组成

元素组成(原子分数)
组成信息
化学式
Ac2UGaN5
Ac
4.00 · 22.2%
U
2.00 · 11.1%
Ga
2.00 · 11.1%
N
10.00 · 55.6%

能量与稳定性

凸包上方能量
0.0880
eV/atom
形成能
-1.2750
eV/atom
校正后总能量
-147.5430
eV
原始总能量
-147.5430
eV

电子结构

间接带隙
1.1926
eV
直接带隙
1.3546
eV
费米能级态密度
-0.0035
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D5_217_spg36

分解产物

Ac2UN4 GaN

计算时间

2023-01-16 18:20:55.182178

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: agm005161189).

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 agm005161189
data_agm005161189
_cell_length_a     3.56373
_cell_length_b     7.60535
_cell_length_c     10.95209
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  103.54984
_cell_volume       288.57716
_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
  Ac1 Ac 0.87163 0.74325 0.81667 1.00000
  Ac2 Ac 0.10468 0.20935 0.68239 1.00000
  Ac3 Ac 0.12837 0.25675 0.31667 1.00000
  Ac4 Ac 0.89532 0.79065 0.18239 1.00000
  U1 U 0.79568 0.59137 0.52011 1.00000
  U2 U 0.20432 0.40863 0.02011 1.00000
  Ga1 Ga 0.54852 0.09703 0.94401 1.00000
  Ga2 Ga 0.45148 0.90297 0.44401 1.00000
  N1 N 0.34342 0.68685 0.00626 1.00000
  N2 N 0.68888 0.37776 0.89365 1.00000
  N3 N 0.49574 0.99148 0.78577 1.00000
  N4 N 0.28627 0.57255 0.64249 1.00000
  N5 N 0.94647 0.89294 0.53262 1.00000
  N6 N 0.65658 0.31315 0.50626 1.00000
  N7 N 0.31112 0.62224 0.39365 1.00000
  N8 N 0.50426 0.00852 0.28577 1.00000
  N9 N 0.71373 0.42745 0.14249 1.00000
  N10 N 0.05353 0.10706 0.03262 1.00000
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