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Dy4Ho3Tm8

Alexandria ALEX

Alex-ID: agm005707181 · 空间群: R-3m (#166)

Alexandria Database API

基础信息

化学式
Dy4Ho3Tm8
Alex-ID
agm005707181
元素数
3
位点数
15
空间群
R-3m (#166)
晶系
trigonal
体积
468.16
ų
晶胞参数 a
6.8312
Å
晶胞参数 b
6.8312
Å
晶胞参数 c
12.2371
Å
α 角
73.79
°
β 角
73.79
°
γ 角
60.00
°

组成

元素组成（原子分数）
组成信息
化学式
Dy4Ho3Tm8
Dy
4.00 · 26.7%
Ho
3.00 · 20.0%
Tm
8.00 · 53.3%

能量与稳定性

凸包上方能量
0.1508
eV/atom
形成能
0.1434
eV/atom
校正后总能量
-65.7714
eV
原始总能量
-65.7714
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
21.9187
总磁矩
0.0005
μB

其他信息

原型 ID

A3B4C8_75_spg166

分解产物

Dy5Ho HoTm5 Dy2Ho7

计算时间

2023-06-29 18:04:39.634184

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: agm005707181).

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 agm005707181
data_agm005707181
_cell_length_a     6.83122
_cell_length_b     6.83122
_cell_length_c     12.23713
_cell_angle_alpha  73.79230
_cell_angle_beta   73.79230
_cell_angle_gamma  60.00001
_cell_volume       468.15568
_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 0.00000 0.00000 0.00000 1.00000
  Dy2 Dy 0.33652 0.33652 0.99045 1.00000
  Dy3 Dy 0.50000 0.50000 0.50000 1.00000
  Dy4 Dy 0.66348 0.66348 0.00955 1.00000
  Ho1 Ho 0.50000 0.00000 0.50000 1.00000
  Ho2 Ho 0.00000 0.00000 0.50000 1.00000
  Ho3 Ho 0.00000 0.50000 0.50000 1.00000
  Tm1 Tm 0.24497 0.24497 0.26510 1.00000
  Tm2 Tm 0.24791 0.75036 0.25138 1.00000
  Tm3 Tm 0.75036 0.75036 0.25138 1.00000
  Tm4 Tm 0.75036 0.24791 0.25138 1.00000
  Tm5 Tm 0.75503 0.75503 0.73490 1.00000
  Tm6 Tm 0.75209 0.24964 0.74862 1.00000
  Tm7 Tm 0.24964 0.24964 0.74862 1.00000
  Tm8 Tm 0.24964 0.75209 0.74862 1.00000
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