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Ca3Cu3Pt

Alexandria ALEX

Alex-ID: agm005928014 · 空间群: C2/m (#12)

基础信息

化学式
Ca3Cu3Pt
Alex-ID
agm005928014
元素数
3
位点数
14
空间群
C2/m (#12)
晶系
monoclinic
体积
308.93
ų
晶胞参数 a
4.2809
Å
晶胞参数 b
5.6192
Å
晶胞参数 c
14.0596
Å
α 角
85.15
°
β 角
81.24
°
γ 角
67.61
°

组成

元素组成(原子分数)
组成信息
化学式
Ca3Cu3Pt
Ca
6.00 · 42.9%
Cu
6.00 · 42.9%
Pt
2.00 · 14.3%

能量与稳定性

凸包上方能量
0.0734
eV/atom
形成能
-0.3118
eV/atom
校正后总能量
-53.5131
eV
原始总能量
-53.5131
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0173
eV
费米能级态密度
6.0585
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C3_675_spg12

分解产物

CaCu5 CaCu Ca7Pt3

计算时间

2023-08-04 18:14:00.189959

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: agm005928014).

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 agm005928014
data_agm005928014
_cell_length_a     4.28085
_cell_length_b     5.61915
_cell_length_c     14.05961
_cell_angle_alpha  85.14915
_cell_angle_beta   81.24328
_cell_angle_gamma  67.60955
_cell_volume       308.92776
_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
  Ca1 Ca 0.54342 0.30506 0.60809 1.00000
  Ca2 Ca 0.45658 0.69494 0.39191 1.00000
  Ca3 Ca 0.24521 0.26975 0.23984 1.00000
  Ca4 Ca 0.75479 0.73025 0.76016 1.00000
  Ca5 Ca 0.39295 0.29156 0.92254 1.00000
  Ca6 Ca 0.60705 0.70844 0.07746 1.00000
  Cu1 Cu 0.86975 0.72384 0.53666 1.00000
  Cu2 Cu 0.13025 0.27616 0.46334 1.00000
  Cu3 Cu 0.09579 0.88480 0.92362 1.00000
  Cu4 Cu 0.90421 0.11520 0.07638 1.00000
  Cu5 Cu 0.95479 0.86210 0.22831 1.00000
  Cu6 Cu 0.04521 0.13790 0.77169 1.00000
  Pt1 Pt 0.75538 0.10530 0.38394 1.00000
  Pt2 Pt 0.24462 0.89470 0.61606 1.00000
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