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DyYH3

Alexandria ALEX

Alex-ID: agm007406496 · 空间群: P2_1/c (#14)

基础信息

化学式
DyYH3
Alex-ID
agm007406496
元素数
3
位点数
20
空间群
P2_1/c (#14)
晶系
monoclinic
体积
262.40
ų
晶胞参数 a
5.6002
Å
晶胞参数 b
7.0346
Å
晶胞参数 c
7.1958
Å
α 角
67.77
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
DyYH3
Dy
4.00 · 20.0%
Y
4.00 · 20.0%
H
12.00 · 60.0%

能量与稳定性

凸包上方能量
0.1791
eV/atom
形成能
-0.5422
eV/atom
校正后总能量
-93.9875
eV
原始总能量
-93.9875
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0428
eV
费米能级态密度
10.4296
总磁矩
0.0000
μB

其他信息

原型 ID

ABC3_637_spg14

分解产物

DyY3H8 Dy3YH8 Dy

计算时间

2024-05-29 06:05:47.423667

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: agm007406496).

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 agm007406496
data_agm007406496
_cell_length_a     5.60016
_cell_length_b     7.03463
_cell_length_c     7.19577
_cell_angle_alpha  67.76751
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       262.40324
_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 0.24463 0.94648 0.13075 1.00000
  Dy2 Dy 0.75537 0.05352 0.86925 1.00000
  Dy3 Dy 0.74463 0.55352 0.86925 1.00000
  Dy4 Dy 0.25537 0.44648 0.13075 1.00000
  Y1 Y 0.74252 0.13093 0.36507 1.00000
  Y2 Y 0.25748 0.86907 0.63493 1.00000
  Y3 Y 0.24252 0.36907 0.63493 1.00000
  Y4 Y 0.75748 0.63093 0.36507 1.00000
  H1 H 0.99881 0.88635 0.39026 1.00000
  H2 H 0.00119 0.11365 0.60974 1.00000
  H3 H 0.49881 0.61365 0.60974 1.00000
  H4 H 0.50119 0.38635 0.39026 1.00000
  H5 H 0.34592 0.11025 0.32253 1.00000
  H6 H 0.65408 0.88975 0.67747 1.00000
  H7 H 0.84592 0.38975 0.67747 1.00000
  H8 H 0.15408 0.61025 0.32253 1.00000
  H9 H 0.97093 0.23483 0.05339 1.00000
  H10 H 0.02907 0.76517 0.94661 1.00000
  H11 H 0.47093 0.26517 0.94661 1.00000
  H12 H 0.52907 0.73483 0.05339 1.00000
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