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Ca3BePt3

Alexandria ALEX

Alex-ID: agm005928643 · 空间群: Cmcm (#63)

基础信息

化学式
Ca3BePt3
Alex-ID
agm005928643
元素数
3
位点数
14
空间群
Cmcm (#63)
晶系
orthorhombic
体积
294.47
ų
晶胞参数 a
3.8981
Å
晶胞参数 b
5.6855
Å
晶胞参数 c
14.1438
Å
α 角
90.00
°
β 角
90.00
°
γ 角
110.05
°

组成

元素组成(原子分数)
组成信息
化学式
Ca3BePt3
Ca
6.00 · 42.9%
Be
2.00 · 14.3%
Pt
6.00 · 42.9%

能量与稳定性

凸包上方能量
0.0226
eV/atom
形成能
-0.8244
eV/atom
校正后总能量
-67.5344
eV
原始总能量
-67.5343
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0005
eV
费米能级态密度
5.8725
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C3_624_spg63

分解产物

Ca3Pt2 Ca2BePt2 CaBe2Pt3

计算时间

2023-08-04 17:25:24.053975

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: agm005928643).

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 agm005928643
data_agm005928643
_cell_length_a     3.89809
_cell_length_b     5.68550
_cell_length_c     14.14385
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  110.04818
_cell_volume       294.46973
_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 0.21297 0.42594 0.89584 1.00000
  Ca2 Ca 0.78703 0.57406 0.10416 1.00000
  Ca3 Ca 0.21297 0.42594 0.60416 1.00000
  Ca4 Ca 0.78703 0.57406 0.39584 1.00000
  Ca5 Ca 0.49644 0.99289 0.75000 1.00000
  Ca6 Ca 0.50356 0.00711 0.25000 1.00000
  Be1 Be 0.50000 0.00000 0.00000 1.00000
  Be2 Be 0.50000 0.00000 0.50000 1.00000
  Pt1 Pt 0.92800 0.85601 0.91892 1.00000
  Pt2 Pt 0.07200 0.14399 0.08108 1.00000
  Pt3 Pt 0.92800 0.85601 0.58108 1.00000
  Pt4 Pt 0.07200 0.14399 0.41892 1.00000
  Pt5 Pt 0.79280 0.58559 0.75000 1.00000
  Pt6 Pt 0.20720 0.41441 0.25000 1.00000
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