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DyHo5Tm2Zr

Alexandria ALEX

Alex-ID: agm005164367 · 空间群: Cmc2_1 (#36)

基础信息

化学式
DyHo5Tm2Zr
Alex-ID
agm005164367
元素数
4
位点数
18
空间群
Cmc2_1 (#36)
晶系
orthorhombic
体积
554.06
ų
晶胞参数 a
5.5702
Å
晶胞参数 b
11.1111
Å
晶胞参数 c
9.2475
Å
α 角
90.00
°
β 角
90.00
°
γ 角
104.52
°

组成

元素组成(原子分数)
组成信息
化学式
DyHo5Tm2Zr
Dy
2.00 · 11.1%
Ho
10.00 · 55.6%
Tm
4.00 · 22.2%
Zr
2.00 · 11.1%

能量与稳定性

凸包上方能量
0.1774
eV/atom
形成能
0.1727
eV/atom
校正后总能量
-86.8666
eV
原始总能量
-86.8666
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0069
eV
费米能级态密度
23.9892
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D5_252_spg36

分解产物

Dy2Ho7 HoTm2 DyHo8 TmZr5

计算时间

2023-01-20 00:20:52.712359

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: agm005164367).

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 agm005164367
data_agm005164367
_cell_length_a     5.57023
_cell_length_b     11.11106
_cell_length_c     9.24746
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  104.51667
_cell_volume       554.06481
_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 0.59925 0.19849 0.92709 1.00000
  Dy2 Dy 0.40075 0.80151 0.42709 1.00000
  Ho1 Ho 0.39547 0.79095 0.04612 1.00000
  Ho2 Ho 0.73147 0.46294 0.82627 1.00000
  Ho3 Ho 0.47039 0.94078 0.74845 1.00000
  Ho4 Ho 0.30355 0.60710 0.71206 1.00000
  Ho5 Ho 0.98566 0.97132 0.51145 1.00000
  Ho6 Ho 0.60453 0.20905 0.54612 1.00000
  Ho7 Ho 0.26853 0.53706 0.32627 1.00000
  Ho8 Ho 0.52961 0.05922 0.24845 1.00000
  Ho9 Ho 0.69645 0.39290 0.21206 1.00000
  Ho10 Ho 0.01434 0.02868 0.01145 1.00000
  Tm1 Tm 0.88514 0.77028 0.82045 1.00000
  Tm2 Tm 0.13351 0.26702 0.71388 1.00000
  Tm3 Tm 0.11486 0.22972 0.32045 1.00000
  Tm4 Tm 0.86649 0.73298 0.21388 1.00000
  Zr1 Zr 0.81644 0.63289 0.51819 1.00000
  Zr2 Zr 0.18356 0.36711 0.01819 1.00000
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