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Dy4Y3Tm5

Alexandria ALEX

Alex-ID: agm005694872 · 空间群: P-1 (#2)

基础信息

化学式
Dy4Y3Tm5
Alex-ID
agm005694872
元素数
3
位点数
12
空间群
P-1 (#2)
晶系
triclinic
体积
372.01
ų
晶胞参数 a
7.0600
Å
晶胞参数 b
11.1478
Å
晶胞参数 c
12.7107
Å
α 角
151.29
°
β 角
56.31
°
γ 角
129.27
°

组成

元素组成(原子分数)
组成信息
化学式
Dy4Y3Tm5
Dy
4.00 · 33.3%
Y
3.00 · 25.0%
Tm
5.00 · 41.7%

能量与稳定性

凸包上方能量
0.0313
eV/atom
形成能
0.0253
eV/atom
校正后总能量
-59.8584
eV
原始总能量
-59.8584
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0031
eV
费米能级态密度
16.3827
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 13:37:02.731898

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: agm005694872).

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 agm005694872
data_agm005694872
_cell_length_a     7.05999
_cell_length_b     11.14781
_cell_length_c     12.71069
_cell_angle_alpha  151.29324
_cell_angle_beta   56.30996
_cell_angle_gamma  129.26638
_cell_volume       372.01414
_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 0.91630 0.83468 0.66815 1.00000
  Dy2 Dy 0.83207 0.66393 0.83274 1.00000
  Dy3 Dy 0.16793 0.33607 0.16726 1.00000
  Dy4 Dy 0.08370 0.16532 0.33185 1.00000
  Y1 Y 0.58423 0.16694 0.33307 1.00000
  Y2 Y 0.00000 0.00000 0.50000 1.00000
  Y3 Y 0.41577 0.83306 0.66693 1.00000
  Tm1 Tm 0.33182 0.66662 0.83488 1.00000
  Tm2 Tm 0.50000 0.00000 0.50000 1.00000
  Tm3 Tm 0.75045 0.50167 0.00103 1.00000
  Tm4 Tm 0.24955 0.49833 0.99897 1.00000
  Tm5 Tm 0.66818 0.33338 0.16512 1.00000
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