导航

HEAS Data Platform · 材料科学计算数据库

Dy2Y(ErP2)3

Alexandria ALEX

Alex-ID: agm036337820 · 空间群: C2/m (#12)

基础信息

化学式
Dy2Y(ErP2)3
Alex-ID
agm036337820
元素数
4
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
269.17
ų
晶胞参数 a
8.9165
Å
晶胞参数 b
8.9165
Å
晶胞参数 c
7.9774
Å
α 角
77.08
°
β 角
77.08
°
γ 角
25.85
°

组成

元素组成(原子分数)
组成信息
化学式
Dy2Y(ErP2)3
Dy
2.00 · 16.7%
Y
1.00 · 8.3%
Er
3.00 · 25.0%
P
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0030
eV/atom
形成能
-1.6160
eV/atom
校正后总能量
-81.2108
eV
原始总能量
-81.2108
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0009
eV
费米能级态密度
1.2217
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3D6_406_spg12

分解产物

DyY3P4 DyEr3P4 Dy3YP4

计算时间

2024-11-08 17:25:48.163715

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: agm036337820).

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 agm036337820
data_agm036337820
_cell_length_a     8.91654
_cell_length_b     8.91654
_cell_length_c     7.97739
_cell_angle_alpha  77.08147
_cell_angle_beta   77.08147
_cell_angle_gamma  25.85079
_cell_volume       269.17393
_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 0.83331 0.83331 0.33317 1.00000
  Dy2 Dy 0.16669 0.16669 0.66683 1.00000
  Y1 Y 0.50000 0.50000 0.00000 1.00000
  Er1 Er 0.50000 0.50000 0.50000 1.00000
  Er2 Er 0.83338 0.83338 0.83312 1.00000
  Er3 Er 0.16662 0.16662 0.16688 1.00000
  P1 P 0.33263 0.33263 0.08190 1.00000
  P2 P 0.66614 0.66614 0.41553 1.00000
  P3 P 0.66737 0.66737 0.91810 1.00000
  P4 P 0.99947 0.99947 0.74821 1.00000
  P5 P 0.00053 0.00053 0.25179 1.00000
  P6 P 0.33386 0.33386 0.58447 1.00000
获取直接链接