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Ca4Zn8Pt

Alexandria ALEX

Alex-ID: agm097425871 · 空间群: P6/mmm (#191)

Alexandria Database API

基础信息

化学式
Ca4Zn8Pt
Alex-ID
agm097425871
元素数
3
位点数
13
空间群
P6/mmm (#191)
晶系
hexagonal
体积
324.05
ų
晶胞参数 a
8.6587
Å
晶胞参数 b
8.6587
Å
晶胞参数 c
4.9909
Å
α 角
90.00
°
β 角
90.00
°
γ 角
120.00
°

组成

元素组成（原子分数）
组成信息
化学式
Ca4Zn8Pt
Ca
4.00 · 30.8%
Zn
8.00 · 61.5%
Pt
1.00 · 7.7%

能量与稳定性

凸包上方能量
0.2020
eV/atom
形成能
-0.1974
eV/atom
校正后总能量
-26.8886
eV
原始总能量
-26.8886
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0309
eV
费米能级态密度
8.4150
总磁矩
0.0000
μB

其他信息

原型 ID

AB4C8_791_spg191

分解产物

Ca2Zn3Pt Ca3Zn11 CaZn2

计算时间

2025-06-02 12:15:56

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: agm097425871).

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 agm097425871
data_agm097425871
_cell_length_a     8.65873
_cell_length_b     8.65873
_cell_length_c     4.99085
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       324.05154
_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 0.00000 0.00000 0.00000 1.00000
  Ca2 Ca 0.00000 0.50000 0.00000 1.00000
  Ca3 Ca 0.50000 0.00000 0.00000 1.00000
  Ca4 Ca 0.50000 0.50000 0.00000 1.00000
  Zn1 Zn 0.17197 0.34394 0.50000 1.00000
  Zn2 Zn 0.17197 0.82803 0.50000 1.00000
  Zn3 Zn 0.66667 0.33333 0.50000 1.00000
  Zn4 Zn 0.65606 0.82803 0.50000 1.00000
  Zn5 Zn 0.34394 0.17197 0.50000 1.00000
  Zn6 Zn 0.33333 0.66667 0.50000 1.00000
  Zn7 Zn 0.82803 0.17197 0.50000 1.00000
  Zn8 Zn 0.82803 0.65606 0.50000 1.00000
  Pt1 Pt 0.00000 0.00000 0.50000 1.00000
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