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DyU7Ru3

Alexandria ALEX

Alex-ID: agm012997902 · 空间群: P1 (#1)

基础信息

化学式
DyU7Ru3
Alex-ID
agm012997902
元素数
3
位点数
11
空间群
P1 (#1)
晶系
triclinic
体积
223.87
ų
晶胞参数 a
5.6719
Å
晶胞参数 b
5.9557
Å
晶胞参数 c
8.0784
Å
α 角
98.63
°
β 角
100.91
°
γ 角
119.39
°

组成

元素组成(原子分数)
组成信息
化学式
DyU7Ru3
Dy
1.00 · 9.1%
U
7.00 · 63.6%
Ru
3.00 · 27.3%

能量与稳定性

凸包上方能量
0.1686
eV/atom
形成能
-0.0617
eV/atom
校正后总能量
-112.1272
eV
原始总能量
-112.1272
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
23.8138
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C7_625_spg1

分解产物

U4Ru Dy2URu3 U

计算时间

2024-07-13 11:28:48.855573

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: agm012997902).

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 agm012997902
data_agm012997902
_cell_length_a     5.67187
_cell_length_b     5.95572
_cell_length_c     8.07841
_cell_angle_alpha  98.62705
_cell_angle_beta   100.90501
_cell_angle_gamma  119.39169
_cell_volume       223.86766
_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
  Dy1 Dy 0.83131 0.82933 0.28798 1.00000
  U1 U 0.14929 0.22711 0.01772 1.00000
  U2 U 0.43331 0.44182 0.50613 1.00000
  U3 U 0.61513 0.60607 0.84567 1.00000
  U4 U 0.66259 0.21691 0.96120 1.00000
  U5 U 0.22714 0.77938 0.99835 1.00000
  U6 U 0.00877 0.46863 0.67025 1.00000
  U7 U 0.55669 0.99421 0.63367 1.00000
  Ru1 Ru 0.08315 0.99422 0.68039 1.00000
  Ru2 Ru 0.14929 0.54559 0.30038 1.00000
  Ru3 Ru 0.55767 0.17105 0.31571 1.00000
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