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PrDyS3

Alexandria ALEX

Alex-ID: agm003710144 · 空间群: P2_1/m (#11)

基础信息

化学式
PrDyS3
Alex-ID
agm003710144
元素数
3
位点数
10
空间群
P2_1/m (#11)
晶系
monoclinic
体积
248.21
ų
晶胞参数 a
3.9862
Å
晶胞参数 b
7.9025
Å
晶胞参数 c
7.9050
Å
α 角
94.59
°
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
PrDyS3
Pr
2.00 · 20.0%
Dy
2.00 · 20.0%
S
6.00 · 60.0%

能量与稳定性

凸包上方能量
0.0245
eV/atom
形成能
-2.4525
eV/atom
校正后总能量
-68.0648
eV
原始总能量
-64.0841
eV

电子结构

间接带隙
0.9935
eV
直接带隙
0.9935
eV
费米能级态密度
-0.0062
总磁矩
0.0000
μB

其他信息

原型 ID

ABC3_3705_spg11

分解产物

Pr(DyS2)3 Pr2S3

计算时间

2022-04-18 00:53:25.441263

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: agm003710144).

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 agm003710144
data_agm003710144
_cell_length_a     3.98616
_cell_length_b     7.90248
_cell_length_c     7.90497
_cell_angle_alpha  94.59040
_cell_angle_beta   89.99992
_cell_angle_gamma  89.99992
_cell_volume       248.21250
_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
  Pr1 Pr 0.25000 0.37667 0.22945 1.00000
  Pr2 Pr 0.75000 0.62333 0.77055 1.00000
  Dy1 Dy 0.25001 0.85262 0.32410 1.00000
  Dy2 Dy 0.74999 0.14738 0.67590 1.00000
  S1 S 0.75001 0.62682 0.38680 1.00000
  S2 S 0.24999 0.37318 0.61320 1.00000
  S3 S 0.74999 0.31742 0.97556 1.00000
  S4 S 0.25000 0.90366 0.67899 1.00000
  S5 S 0.25001 0.68258 0.02444 1.00000
  S6 S 0.75000 0.09634 0.32101 1.00000
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