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Dy2(HoTm)5

Alexandria ALEX

Alex-ID: agm003374906 · 空间群: C2/m (#12)

基础信息

化学式
Dy2(HoTm)5
Alex-ID
agm003374906
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
365.03
ų
晶胞参数 a
4.9548
Å
晶胞参数 b
7.8327
Å
晶胞参数 c
11.0812
Å
α 角
115.07
°
β 角
90.00
°
γ 角
108.44
°

组成

元素组成(原子分数)
组成信息
化学式
Dy2(HoTm)5
Dy
2.00 · 16.7%
Ho
5.00 · 41.7%
Tm
5.00 · 41.7%

能量与稳定性

凸包上方能量
0.0292
eV/atom
形成能
0.0226
eV/atom
校正后总能量
-54.1865
eV
原始总能量
-54.1865
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0071
eV
费米能级态密度
15.3588
总磁矩
0.0000
μB

其他信息

原型 ID

A2B5C5_18_spg12

分解产物

Dy5Ho HoTm5 Dy2Ho7

计算时间

2022-02-08 15:54:59.779842

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: agm003374906).

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 agm003374906
data_agm003374906
_cell_length_a     4.95479
_cell_length_b     7.83265
_cell_length_c     11.08122
_cell_angle_alpha  115.06698
_cell_angle_beta   90.00000
_cell_angle_gamma  108.43876
_cell_volume       365.02801
_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 0.08311 0.16622 0.75019 1.00000
  Dy2 Dy 0.91689 0.83378 0.24981 1.00000
  Ho1 Ho 0.16630 0.33260 0.49970 1.00000
  Ho2 Ho 0.75072 0.50144 0.75082 1.00000
  Ho3 Ho 0.24928 0.49856 0.24918 1.00000
  Ho4 Ho 0.83370 0.66740 0.50030 1.00000
  Ho5 Ho 0.00000 0.00000 0.00000 1.00000
  Tm1 Tm 0.50000 0.00000 0.50000 1.00000
  Tm2 Tm 0.66694 0.33389 0.00035 1.00000
  Tm3 Tm 0.58339 0.16678 0.24994 1.00000
  Tm4 Tm 0.41661 0.83322 0.75006 1.00000
  Tm5 Tm 0.33306 0.66611 0.99965 1.00000
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