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Ca5Hg2Pt

Alexandria ALEX

Alex-ID: agm005998969 · 空间群: Pbam (#55)

Alexandria Database API

基础信息

化学式
Ca5Hg2Pt
Alex-ID
agm005998969
元素数
3
位点数
16
空间群
Pbam (#55)
晶系
orthorhombic
体积
482.85
ų
晶胞参数 a
4.5561
Å
晶胞参数 b
8.2955
Å
晶胞参数 c
12.7755
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
Ca5Hg2Pt
Ca
10.00 · 62.5%
Hg
4.00 · 25.0%
Pt
2.00 · 12.5%

能量与稳定性

凸包上方能量
0.0240
eV/atom
形成能
-0.5535
eV/atom
校正后总能量
-42.4960
eV
原始总能量
-42.4960
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0017
eV
费米能级态密度
10.8937
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C5_138_spg55

分解产物

Ca3Hg2 Ca5Pt2 CaHg

计算时间

2023-08-21 19:14:02

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: agm005998969).

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 agm005998969
data_agm005998969
_cell_length_a     4.55609
_cell_length_b     8.29549
_cell_length_c     12.77550
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       482.85042
_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 0.50000 1.00000
  Ca2 Ca 0.00000 0.50000 0.00000 1.00000
  Ca3 Ca 0.00000 0.84700 0.19817 1.00000
  Ca4 Ca 0.00000 0.15300 0.80183 1.00000
  Ca5 Ca 0.00000 0.65300 0.69817 1.00000
  Ca6 Ca 0.00000 0.34700 0.30183 1.00000
  Ca7 Ca 0.50000 0.67653 0.42067 1.00000
  Ca8 Ca 0.50000 0.32347 0.57933 1.00000
  Ca9 Ca 0.50000 0.82347 0.92067 1.00000
  Ca10 Ca 0.50000 0.17653 0.07933 1.00000
  Hg1 Hg 0.50000 0.55833 0.17055 1.00000
  Hg2 Hg 0.50000 0.44167 0.82945 1.00000
  Hg3 Hg 0.50000 0.94167 0.67055 1.00000
  Hg4 Hg 0.50000 0.05833 0.32945 1.00000
  Pt1 Pt 0.00000 0.50000 0.50000 1.00000
  Pt2 Pt 0.00000 0.00000 0.00000 1.00000
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