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Dy3Y5Tm4

Alexandria ALEX

Alex-ID: agm005694858 · 空间群: P-1 (#2)

基础信息

化学式
Dy3Y5Tm4
Alex-ID
agm005694858
元素数
3
位点数
12
空间群
P-1 (#2)
晶系
triclinic
体积
375.06
ų
晶胞参数 a
7.0802
Å
晶胞参数 b
11.1812
Å
晶胞参数 c
12.7439
Å
α 角
151.30
°
β 角
56.30
°
γ 角
129.28
°

组成

元素组成(原子分数)
组成信息
化学式
Dy3Y5Tm4
Dy
3.00 · 25.0%
Y
5.00 · 41.7%
Tm
4.00 · 33.3%

能量与稳定性

凸包上方能量
0.0321
eV/atom
形成能
0.0259
eV/atom
校正后总能量
-63.7012
eV
原始总能量
-63.7012
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0012
eV
费米能级态密度
16.8205
总磁矩
0.0000
μB

其他信息

原型 ID

A3B4C5_119_spg2

分解产物

Dy5Tm Y5Tm DyTm5

计算时间

2023-06-29 13:54:24.547896

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: agm005694858).

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 agm005694858
data_agm005694858
_cell_length_a     7.08021
_cell_length_b     11.18116
_cell_length_c     12.74386
_cell_angle_alpha  151.29798
_cell_angle_beta   56.30498
_cell_angle_gamma  129.27655
_cell_volume       375.06055
_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 0.58524 0.16770 0.33408 1.00000
  Dy2 Dy 0.00000 0.00000 0.50000 1.00000
  Dy3 Dy 0.41476 0.83230 0.66592 1.00000
  Y1 Y 0.33515 0.66630 0.83148 1.00000
  Y2 Y 0.50000 0.00000 0.50000 1.00000
  Y3 Y 0.74944 0.50072 0.00071 1.00000
  Y4 Y 0.25056 0.49928 0.99929 1.00000
  Y5 Y 0.66485 0.33370 0.16852 1.00000
  Tm1 Tm 0.91724 0.83239 0.66626 1.00000
  Tm2 Tm 0.83605 0.67001 0.83420 1.00000
  Tm3 Tm 0.16395 0.32999 0.16580 1.00000
  Tm4 Tm 0.08276 0.16761 0.33374 1.00000
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