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Dy2ErIr

Alexandria ALEX

Alex-ID: agm005708696 · 空间群: Pnma (#62)

Alexandria Database API

基础信息

化学式
Dy2ErIr
Alex-ID
agm005708696
元素数
3
位点数
16
空间群
Pnma (#62)
晶系
orthorhombic
体积
424.98
ų
晶胞参数 a
6.3635
Å
晶胞参数 b
7.1993
Å
晶胞参数 c
9.2764
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
Dy2ErIr
Dy
8.00 · 50.0%
Er
4.00 · 25.0%
Ir
4.00 · 25.0%

能量与稳定性

凸包上方能量
0.0028
eV/atom
形成能
-0.5894
eV/atom
校正后总能量
-99.9554
eV
原始总能量
-99.9554
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0077
eV
费米能级态密度
16.4300
总磁矩
0.0001
μB

其他信息

原型 ID

ABC2_6950_spg62

分解产物

DyEr2Ir Dy3Ir

计算时间

2023-07-12 00:17:39.537128

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: agm005708696).

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 agm005708696
data_agm005708696
_cell_length_a     6.36353
_cell_length_b     7.19932
_cell_length_c     9.27638
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       424.97987
_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 0.17506 0.67796 0.06262 1.00000
  Dy2 Dy 0.32494 0.17796 0.43738 1.00000
  Dy3 Dy 0.82494 0.32204 0.56262 1.00000
  Dy4 Dy 0.67506 0.82204 0.93738 1.00000
  Dy5 Dy 0.82494 0.32204 0.93738 1.00000
  Dy6 Dy 0.67506 0.82204 0.56262 1.00000
  Dy7 Dy 0.17506 0.67796 0.43738 1.00000
  Dy8 Dy 0.32494 0.17796 0.06262 1.00000
  Er1 Er 0.63208 0.53467 0.25000 1.00000
  Er2 Er 0.86792 0.03467 0.25000 1.00000
  Er3 Er 0.36792 0.46533 0.75000 1.00000
  Er4 Er 0.13208 0.96533 0.75000 1.00000
  Ir1 Ir 0.04303 0.38410 0.25000 1.00000
  Ir2 Ir 0.45697 0.88410 0.25000 1.00000
  Ir3 Ir 0.95697 0.61590 0.75000 1.00000
  Ir4 Ir 0.54303 0.11590 0.75000 1.00000
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