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PrSc2CdAu4

Alexandria ALEX

Alex-ID: agm004795072 · 空间群: R-3m (#166)

基础信息

化学式
PrSc2CdAu4
Alex-ID
agm004795072
元素数
4
位点数
8
空间群
R-3m (#166)
晶系
trigonal
体积
174.45
ų
晶胞参数 a
4.7675
Å
晶胞参数 b
4.7675
Å
晶胞参数 c
9.2798
Å
α 角
75.12
°
β 角
75.12
°
γ 角
60.00
°

组成

元素组成(原子分数)
组成信息
化学式
PrSc2CdAu4
Pr
1.00 · 12.5%
Sc
2.00 · 25.0%
Cd
1.00 · 12.5%
Au
4.00 · 50.0%

能量与稳定性

凸包上方能量
0.0910
eV/atom
形成能
-0.6559
eV/atom
校正后总能量
-36.7271
eV
原始总能量
-36.7271
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
5.0850
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D4_337_spg166

分解产物

ScAu2 PrCdAu ScAu

计算时间

2023-01-29 00:14:44.615774

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: agm004795072).

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 agm004795072
data_agm004795072
_cell_length_a     4.76754
_cell_length_b     4.76754
_cell_length_c     9.27982
_cell_angle_alpha  75.11517
_cell_angle_beta   75.11517
_cell_angle_gamma  60.00000
_cell_volume       174.44618
_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 0.00000 0.00000 0.00000 1.00000
  Sc1 Sc 0.76369 0.76369 0.70892 1.00000
  Sc2 Sc 0.23631 0.23631 0.29108 1.00000
  Cd1 Cd 0.50000 0.50000 0.50000 1.00000
  Au1 Au 0.39209 0.39209 0.82374 1.00000
  Au2 Au 0.87914 0.87914 0.36257 1.00000
  Au3 Au 0.12086 0.12086 0.63743 1.00000
  Au4 Au 0.60791 0.60791 0.17626 1.00000
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