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Dy4SiP2H

Alexandria ALEX

Alex-ID: agm007457401 · 空间群: Cmcm (#63)

Alexandria Database API

基础信息

化学式
Dy4SiP2H
Alex-ID
agm007457401
元素数
4
位点数
16
空间群
Cmcm (#63)
晶系
orthorhombic
体积
346.21
ų
晶胞参数 a
6.7601
Å
晶胞参数 b
6.7601
Å
晶胞参数 c
13.4608
Å
α 角
90.00
°
β 角
90.00
°
γ 角
145.75
°

组成

元素组成（原子分数）
组成信息
化学式
Dy4SiP2H
Dy
8.00 · 50.0%
Si
2.00 · 12.5%
P
4.00 · 25.0%
H
2.00 · 12.5%

能量与稳定性

凸包上方能量
0.0287
eV/atom
形成能
-1.1497
eV/atom
校正后总能量
-94.1902
eV
原始总能量
-94.1902
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
6.2107
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D4_128_spg63

分解产物

Dy10Si6H DyH2 DySi DyP

计算时间

2024-04-07 10:38:08

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: agm007457401).

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 agm007457401
data_agm007457401
_cell_length_a     6.76015
_cell_length_b     6.76015
_cell_length_c     13.46081
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  145.75062
_cell_volume       346.20598
_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 0.22852 0.77148 0.62326 1.00000
  Dy2 Dy 0.77148 0.22852 0.12326 1.00000
  Dy3 Dy 0.77148 0.22852 0.37674 1.00000
  Dy4 Dy 0.22852 0.77148 0.87674 1.00000
  Dy5 Dy 0.50000 0.50000 0.00000 1.00000
  Dy6 Dy 0.50000 0.50000 0.50000 1.00000
  Dy7 Dy 0.05391 0.94609 0.25000 1.00000
  Dy8 Dy 0.94609 0.05391 0.75000 1.00000
  Si1 Si 0.39015 0.60985 0.25000 1.00000
  Si2 Si 0.60985 0.39015 0.75000 1.00000
  P1 P 0.13569 0.86431 0.06103 1.00000
  P2 P 0.86431 0.13569 0.56103 1.00000
  P3 P 0.86431 0.13569 0.93897 1.00000
  P4 P 0.13569 0.86431 0.43897 1.00000
  H1 H 0.65557 0.34443 0.25000 1.00000
  H2 H 0.34443 0.65557 0.75000 1.00000
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