导航

HEAS Data Platform · 材料科学计算数据库

Dy2Y5TmTh

Alexandria ALEX

Alex-ID: agm005154355 · 空间群: Cmc2_1 (#36)

基础信息

化学式
Dy2Y5TmTh
Alex-ID
agm005154355
元素数
4
位点数
18
空间群
Cmc2_1 (#36)
晶系
orthorhombic
体积
590.85
ų
晶胞参数 a
5.6673
Å
晶胞参数 b
10.7488
Å
晶胞参数 c
10.0550
Å
α 角
90.00
°
β 角
90.00
°
γ 角
105.29
°

组成

元素组成(原子分数)
组成信息
化学式
Dy2Y5TmTh
Dy
4.00 · 22.2%
Y
10.00 · 55.6%
Tm
2.00 · 11.1%
Th
2.00 · 11.1%

能量与稳定性

凸包上方能量
0.1644
eV/atom
形成能
0.1565
eV/atom
校正后总能量
-104.0171
eV
原始总能量
-104.0171
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0049
eV
费米能级态密度
30.0193
总磁矩
0.0008
μB

其他信息

原型 ID

ABC2D5_252_spg36

分解产物

Dy5Y DyY5 Y5Tm YTmTh2

计算时间

2023-01-19 16:38:17.263152

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: agm005154355).

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 agm005154355
data_agm005154355
_cell_length_a     5.66732
_cell_length_b     10.74879
_cell_length_c     10.05502
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  105.28531
_cell_volume       590.85175
_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 0.88979 0.77958 0.81595 1.00000
  Dy2 Dy 0.11921 0.23843 0.72472 1.00000
  Dy3 Dy 0.11021 0.22042 0.31595 1.00000
  Dy4 Dy 0.88079 0.76157 0.22472 1.00000
  Y1 Y 0.38012 0.76025 0.02927 1.00000
  Y2 Y 0.73373 0.46746 0.83311 1.00000
  Y3 Y 0.47862 0.95724 0.74042 1.00000
  Y4 Y 0.30184 0.60368 0.70638 1.00000
  Y5 Y 0.98466 0.96933 0.51372 1.00000
  Y6 Y 0.61988 0.23975 0.52927 1.00000
  Y7 Y 0.26627 0.53254 0.33311 1.00000
  Y8 Y 0.52138 0.04276 0.24042 1.00000
  Y9 Y 0.69816 0.39632 0.20638 1.00000
  Y10 Y 0.01534 0.03067 0.01372 1.00000
  Tm1 Tm 0.59660 0.19320 0.93991 1.00000
  Tm2 Tm 0.40340 0.80680 0.43991 1.00000
  Th1 Th 0.80919 0.61837 0.52047 1.00000
  Th2 Th 0.19081 0.38163 0.02047 1.00000
获取直接链接