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Pr2YMnS5

Alexandria ALEX

Alex-ID: agm005152452 · 空间群: Cmc2_1 (#36)

基础信息

化学式
Pr2YMnS5
Alex-ID
agm005152452
元素数
4
位点数
18
空间群
Cmc2_1 (#36)
晶系
orthorhombic
体积
397.03
ų
晶胞参数 a
3.9508
Å
晶胞参数 b
8.5606
Å
晶胞参数 c
12.0646
Å
α 角
90.00
°
β 角
90.00
°
γ 角
103.34
°

组成

元素组成(原子分数)
组成信息
化学式
Pr2YMnS5
Pr
4.00 · 22.2%
Y
2.00 · 11.1%
Mn
2.00 · 11.1%
S
10.00 · 55.6%

能量与稳定性

凸包上方能量
0.0609
eV/atom
形成能
-2.0965
eV/atom
校正后总能量
-129.4119
eV
原始总能量
-122.7773
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0296
eV
费米能级态密度
5.7380
总磁矩
8.7321
μB

其他信息

原型 ID

ABC2D5_217_spg36

分解产物

Pr(YS2)3 Pr2S3 Mn MnS

计算时间

2023-01-19 13:52:56.555470

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: agm005152452).

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 agm005152452
data_agm005152452
_cell_length_a     3.95078
_cell_length_b     8.56060
_cell_length_c     12.06464
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  103.34145
_cell_volume       397.02692
_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 0.87700 0.75401 0.84197 1.00000
  Pr2 Pr 0.11825 0.23651 0.69137 1.00000
  Pr3 Pr 0.12300 0.24599 0.34197 1.00000
  Pr4 Pr 0.88175 0.76349 0.19137 1.00000
  Y1 Y 0.81511 0.63023 0.52460 1.00000
  Y2 Y 0.18489 0.36977 0.02460 1.00000
  Mn1 Mn 0.55025 0.10050 0.92782 1.00000
  Mn2 Mn 0.44975 0.89950 0.42782 1.00000
  S1 S 0.34730 0.69460 0.01619 1.00000
  S2 S 0.68748 0.37496 0.86190 1.00000
  S3 S 0.49331 0.98663 0.75497 1.00000
  S4 S 0.30023 0.60046 0.68332 1.00000
  S5 S 0.98142 0.96284 0.52182 1.00000
  S6 S 0.65270 0.30540 0.51619 1.00000
  S7 S 0.31252 0.62504 0.36190 1.00000
  S8 S 0.50669 0.01337 0.25497 1.00000
  S9 S 0.69977 0.39954 0.18332 1.00000
  S10 S 0.01858 0.03716 0.02182 1.00000
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