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Cr2Pd5Pt2

Alexandria ALEX

Alex-ID: agm009690868 · 空间群: P1 (#1)

基础信息

化学式
Cr2Pd5Pt2
Alex-ID
agm009690868
元素数
3
位点数
18
空间群
P1 (#1)
晶系
triclinic
体积
271.80
ų
晶胞参数 a
5.3627
Å
晶胞参数 b
7.1918
Å
晶胞参数 c
7.2736
Å
α 角
98.92
°
β 角
96.08
°
γ 角
98.36
°

组成

元素组成(原子分数)
组成信息
化学式
Cr2Pd5Pt2
Cr
4.00 · 22.2%
Pd
10.00 · 55.6%
Pt
4.00 · 22.2%

能量与稳定性

凸包上方能量
0.0958
eV/atom
形成能
-0.0588
eV/atom
校正后总能量
-115.8324
eV
原始总能量
-115.8324
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0024
eV
费米能级态密度
26.6808
总磁矩
12.0207
μB

其他信息

原型 ID

A2B2C5_1975_spg1

分解产物

CrPd8 CrPd10 Cr3PdPt4

计算时间

2024-03-25 02:27:37.399576

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: agm009690868).

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 agm009690868
data_agm009690868
_cell_length_a     5.36265
_cell_length_b     7.19178
_cell_length_c     7.27357
_cell_angle_alpha  98.91853
_cell_angle_beta   96.07999
_cell_angle_gamma  98.36117
_cell_volume       271.80462
_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 0.17406 0.68542 0.07396 1.00000
  Cr2 Cr 0.84847 0.33002 0.07572 1.00000
  Cr3 Cr 0.42756 0.43193 0.65229 1.00000
  Cr4 Cr 0.54661 0.55030 0.31228 1.00000
  Pd1 Pd 0.98955 0.98782 0.97278 1.00000
  Pd2 Pd 0.40200 0.89626 0.40780 1.00000
  Pd3 Pd 0.61824 0.12379 0.75000 1.00000
  Pd4 Pd 0.88292 0.88037 0.30868 1.00000
  Pd5 Pd 0.32721 0.33017 0.98568 1.00000
  Pd6 Pd 0.72996 0.24407 0.41034 1.00000
  Pd7 Pd 0.50877 0.01003 0.08164 1.00000
  Pd8 Pd 0.10171 0.10529 0.64353 1.00000
  Pd9 Pd 0.65657 0.65119 0.98196 1.00000
  Pd10 Pd 0.28765 0.78096 0.74511 1.00000
  Pt1 Pt 0.06537 0.56489 0.38998 1.00000
  Pt2 Pt 0.75603 0.74780 0.63137 1.00000
  Pt3 Pt 0.95649 0.45482 0.75936 1.00000
  Pt4 Pt 0.22083 0.22487 0.31752 1.00000
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