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Dy2Y5HoTm

Alexandria ALEX

Alex-ID: agm005154378 · 空间群: Cmc2_1 (#36)

基础信息

化学式
Dy2Y5HoTm
Alex-ID
agm005154378
元素数
4
位点数
18
空间群
Cmc2_1 (#36)
晶系
orthorhombic
体积
587.02
ų
晶胞参数 a
5.5845
Å
晶胞参数 b
10.3714
Å
晶胞参数 c
10.5238
Å
α 角
90.00
°
β 角
90.00
°
γ 角
105.62
°

组成

元素组成(原子分数)
组成信息
化学式
Dy2Y5HoTm
Dy
4.00 · 22.2%
Y
10.00 · 55.6%
Ho
2.00 · 11.1%
Tm
2.00 · 11.1%

能量与稳定性

凸包上方能量
0.1580
eV/atom
形成能
0.1524
eV/atom
校正后总能量
-98.4031
eV
原始总能量
-98.4031
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0151
eV
费米能级态密度
31.4118
总磁矩
0.0011
μB

其他信息

原型 ID

ABC2D5_204_spg36

分解产物

HoTm5 Dy5Ho Y5Tm Y5Ho

计算时间

2023-01-19 16:23:55.141009

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: agm005154378).

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 agm005154378
data_agm005154378
_cell_length_a     5.58449
_cell_length_b     10.37137
_cell_length_c     10.52384
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  105.61823
_cell_volume       587.02233
_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 0.88778 0.77556 0.81612 1.00000
  Dy2 Dy 0.11094 0.22189 0.73709 1.00000
  Dy3 Dy 0.11222 0.22444 0.31612 1.00000
  Dy4 Dy 0.88906 0.77811 0.23709 1.00000
  Y1 Y 0.38413 0.76827 0.02248 1.00000
  Y2 Y 0.72149 0.44299 0.81478 1.00000
  Y3 Y 0.48045 0.96090 0.73877 1.00000
  Y4 Y 0.30081 0.60162 0.70561 1.00000
  Y5 Y 0.98266 0.96533 0.52064 1.00000
  Y6 Y 0.61587 0.23173 0.52248 1.00000
  Y7 Y 0.27851 0.55701 0.31478 1.00000
  Y8 Y 0.51955 0.03910 0.23877 1.00000
  Y9 Y 0.69919 0.39838 0.20561 1.00000
  Y10 Y 0.01734 0.03467 0.02064 1.00000
  Ho1 Ho 0.80342 0.60684 0.51289 1.00000
  Ho2 Ho 0.19658 0.39316 0.01289 1.00000
  Tm1 Tm 0.58866 0.17732 0.95559 1.00000
  Tm2 Tm 0.41134 0.82268 0.45559 1.00000
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