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Pr2UCuS5

Alexandria ALEX

Alex-ID: agm005157908 · 空间群: Cmc2_1 (#36)

基础信息

化学式
Pr2UCuS5
Alex-ID
agm005157908
元素数
4
位点数
18
空间群
Cmc2_1 (#36)
晶系
orthorhombic
体积
391.55
ų
晶胞参数 a
3.8970
Å
晶胞参数 b
8.5038
Å
晶胞参数 c
12.1380
Å
α 角
90.00
°
β 角
90.00
°
γ 角
103.25
°

组成

元素组成(原子分数)
组成信息
化学式
Pr2UCuS5
Pr
4.00 · 22.2%
U
2.00 · 11.1%
Cu
2.00 · 11.1%
S
10.00 · 55.6%

能量与稳定性

凸包上方能量
0.0811
eV/atom
形成能
-1.9180
eV/atom
校正后总能量
-125.8305
eV
原始总能量
-119.1959
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0113
eV
费米能级态密度
14.1479
总磁矩
4.9696
μB

其他信息

原型 ID

ABC2D5_217_spg36

分解产物

Pr2US5 Cu

计算时间

2023-01-19 13:53:09.751258

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: agm005157908).

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 agm005157908
data_agm005157908
_cell_length_a     3.89703
_cell_length_b     8.50383
_cell_length_c     12.13805
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  103.24607
_cell_volume       391.54848
_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 0.88210 0.76421 0.84549 1.00000
  Pr2 Pr 0.11524 0.23048 0.69329 1.00000
  Pr3 Pr 0.11790 0.23579 0.34549 1.00000
  Pr4 Pr 0.88476 0.76952 0.19329 1.00000
  U1 U 0.81924 0.63848 0.52711 1.00000
  U2 U 0.18076 0.36152 0.02711 1.00000
  Cu1 Cu 0.54943 0.09885 0.92087 1.00000
  Cu2 Cu 0.45057 0.90115 0.42087 1.00000
  S1 S 0.34528 0.69055 0.02046 1.00000
  S2 S 0.68618 0.37237 0.86541 1.00000
  S3 S 0.49269 0.98538 0.75148 1.00000
  S4 S 0.30075 0.60151 0.68573 1.00000
  S5 S 0.98051 0.96102 0.51413 1.00000
  S6 S 0.65472 0.30945 0.52046 1.00000
  S7 S 0.31382 0.62763 0.36541 1.00000
  S8 S 0.50731 0.01462 0.25148 1.00000
  S9 S 0.69925 0.39849 0.18573 1.00000
  S10 S 0.01949 0.03898 0.01413 1.00000
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