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Dy2Y5HoEr

Alexandria ALEX

Alex-ID: agm005154502 · 空间群: Cmc2_1 (#36)

基础信息

化学式
Dy2Y5HoEr
Alex-ID
agm005154502
元素数
4
位点数
18
空间群
Cmc2_1 (#36)
晶系
orthorhombic
体积
587.74
ų
晶胞参数 a
5.5901
Å
晶胞参数 b
10.3659
Å
晶胞参数 c
10.5329
Å
α 角
90.00
°
β 角
90.00
°
γ 角
105.64
°

组成

元素组成(原子分数)
组成信息
化学式
Dy2Y5HoEr
Dy
4.00 · 22.2%
Y
10.00 · 55.6%
Ho
2.00 · 11.1%
Er
2.00 · 11.1%

能量与稳定性

凸包上方能量
0.1633
eV/atom
形成能
0.1579
eV/atom
校正后总能量
-98.4854
eV
原始总能量
-98.4854
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0096
eV
费米能级态密度
31.3179
总磁矩
-0.0431
μB

其他信息

原型 ID

ABC2D5_204_spg36

分解产物

Y5Er Dy2Ho7 Dy5Ho

计算时间

2023-01-19 17:10:11.198652

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: agm005154502).

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 agm005154502
data_agm005154502
_cell_length_a     5.59013
_cell_length_b     10.36588
_cell_length_c     10.53290
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  105.64289
_cell_volume       587.73855
_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 0.88769 0.77537 0.81648 1.00000
  Dy2 Dy 0.11086 0.22171 0.73701 1.00000
  Dy3 Dy 0.11231 0.22463 0.31648 1.00000
  Dy4 Dy 0.88914 0.77829 0.23701 1.00000
  Y1 Y 0.38444 0.76888 0.02257 1.00000
  Y2 Y 0.72128 0.44255 0.81482 1.00000
  Y3 Y 0.48018 0.96036 0.73848 1.00000
  Y4 Y 0.30054 0.60107 0.70583 1.00000
  Y5 Y 0.98263 0.96525 0.52098 1.00000
  Y6 Y 0.61556 0.23112 0.52257 1.00000
  Y7 Y 0.27872 0.55745 0.31482 1.00000
  Y8 Y 0.51982 0.03964 0.23848 1.00000
  Y9 Y 0.69946 0.39893 0.20583 1.00000
  Y10 Y 0.01737 0.03475 0.02098 1.00000
  Ho1 Ho 0.80323 0.60646 0.51281 1.00000
  Ho2 Ho 0.19677 0.39354 0.01281 1.00000
  Er1 Er 0.58812 0.17624 0.95501 1.00000
  Er2 Er 0.41188 0.82376 0.45501 1.00000
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