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Cr2Pt3

Alexandria ALEX

Alex-ID: agm005508147 · 空间群: Fdd2 (#43)

基础信息

化学式
Cr2Pt3
Alex-ID
agm005508147
元素数
2
位点数
10
空间群
Fdd2 (#43)
晶系
orthorhombic
体积
150.01
ų
晶胞参数 a
8.0480
Å
晶胞参数 b
7.0292
Å
晶胞参数 c
5.2420
Å
α 角
80.54
°
β 角
59.49
°
γ 角
39.98
°

组成

元素组成(原子分数)
组成信息
化学式
Cr2Pt3
Cr
4.00 · 40.0%
Pt
6.00 · 60.0%

能量与稳定性

凸包上方能量
0.1925
eV/atom
形成能
-0.0734
eV/atom
校正后总能量
-75.7558
eV
原始总能量
-75.7558
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0090
eV
费米能级态密度
14.0473
总磁矩
11.5459
μB

其他信息

原型 ID

A2B3_55_spg43

分解产物

Cr5Pt3 Cr3Pt5

计算时间

2023-03-20 22:27:35.762693

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: agm005508147).

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 agm005508147
data_agm005508147
_cell_length_a     8.04804
_cell_length_b     7.02920
_cell_length_c     5.24200
_cell_angle_alpha  80.53619
_cell_angle_beta   59.48734
_cell_angle_gamma  39.97647
_cell_volume       150.01119
_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
  Cr1 Cr 0.35335 0.54801 0.19909 1.00000
  Cr2 Cr 0.89955 0.19909 0.54801 1.00000
  Cr3 Cr 0.70199 0.89665 0.35045 1.00000
  Cr4 Cr 0.05091 0.35045 0.89665 1.00000
  Pt1 Pt 0.34952 0.44452 0.73315 1.00000
  Pt2 Pt 0.47281 0.73315 0.44452 1.00000
  Pt3 Pt 0.80548 0.90048 0.77719 1.00000
  Pt4 Pt 0.51685 0.77719 0.90048 1.00000
  Pt5 Pt 0.92476 0.07524 0.07524 1.00000
  Pt6 Pt 0.17476 0.32524 0.32524 1.00000
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