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Ca3PtC4

Alexandria ALEX

Alex-ID: agm002258317 · 空间群: C2/m (#12)

基础信息

化学式
Ca3PtC4
Alex-ID
agm002258317
元素数
3
位点数
8
空间群
C2/m (#12)
晶系
monoclinic
体积
134.78
ų
晶胞参数 a
3.7815
Å
晶胞参数 b
4.2327
Å
晶胞参数 c
9.1843
Å
α 角
110.06
°
β 角
101.79
°
γ 角
89.96
°

组成

元素组成(原子分数)
组成信息
化学式
Ca3PtC4
Ca
3.00 · 37.5%
C
4.00 · 50.0%
Pt
1.00 · 12.5%

能量与稳定性

凸包上方能量
0.1267
eV/atom
形成能
-0.1876
eV/atom
校正后总能量
-50.4905
eV
原始总能量
-50.4905
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0653
eV
费米能级态密度
4.3175
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C4_2_spg12

分解产物

Ca5Pt2 C CaC6

计算时间

2018-09-17 08:45:12

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: agm002258317).

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 agm002258317
data_agm002258317
_cell_length_a     3.78147
_cell_length_b     4.23266
_cell_length_c     9.18427
_cell_angle_alpha  110.06230
_cell_angle_beta   101.78986
_cell_angle_gamma  89.96421
_cell_volume       134.78114
_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 0.67846 0.14076 0.35630 1.00000
  Ca2 Ca 0.32154 0.85924 0.64370 1.00000
  Ca3 Ca 0.50000 0.50000 0.00000 1.00000
  C1 C 0.10352 0.37733 0.20723 1.00000
  C2 C 0.89648 0.62267 0.79277 1.00000
  C3 C 0.17467 0.60425 0.34934 1.00000
  C4 C 0.82533 0.39575 0.65066 1.00000
  Pt1 Pt 0.00000 0.00000 0.00000 1.00000
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