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Dy4Ru3

Alexandria ALEX

Alex-ID: agm013824751 · 空间群: Pbam (#55)

Alexandria Database API

基础信息

化学式
Dy4Ru3
Alex-ID
agm013824751
元素数
2
位点数
14
空间群
Pbam (#55)
晶系
orthorhombic
体积
312.17
ų
晶胞参数 a
4.7925
Å
晶胞参数 b
6.7140
Å
晶胞参数 c
9.7016
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
Dy4Ru3
Dy
8.00 · 57.1%
Ru
6.00 · 42.9%

能量与稳定性

凸包上方能量
0.0811
eV/atom
形成能
-0.2831
eV/atom
校正后总能量
-96.4489
eV
原始总能量
-96.4489
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0006
eV
费米能级态密度
8.7885
总磁矩
0.0000
μB

其他信息

原型 ID

A3B4_12_spg55

分解产物

Dy4Ru3

计算时间

2024-10-02 02:15:00.299265

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: agm013824751).

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 agm013824751
data_agm013824751
_cell_length_a     4.79249
_cell_length_b     6.71396
_cell_length_c     9.70162
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       312.16516
_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 0.50000 0.70533 0.23166 1.00000
  Dy2 Dy 0.50000 0.29467 0.76834 1.00000
  Dy3 Dy 0.50000 0.20533 0.26834 1.00000
  Dy4 Dy 0.50000 0.79467 0.73166 1.00000
  Dy5 Dy 0.00000 0.75123 0.98592 1.00000
  Dy6 Dy 0.00000 0.24877 0.01408 1.00000
  Dy7 Dy 0.00000 0.74877 0.48592 1.00000
  Dy8 Dy 0.00000 0.25123 0.51408 1.00000
  Ru1 Ru 0.50000 0.00000 0.00000 1.00000
  Ru2 Ru 0.50000 0.50000 0.50000 1.00000
  Ru3 Ru 0.00000 0.97451 0.24135 1.00000
  Ru4 Ru 0.00000 0.02549 0.75865 1.00000
  Ru5 Ru 0.00000 0.47451 0.25865 1.00000
  Ru6 Ru 0.00000 0.52549 0.74135 1.00000
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