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Ca6HfAu8

Alexandria ALEX

Alex-ID: agm072920136 · 空间群: P-1 (#2)

基础信息

化学式
Ca6HfAu8
Alex-ID
agm072920136
元素数
3
位点数
15
空间群
P-1 (#2)
晶系
triclinic
体积
373.56
ų
晶胞参数 a
8.0422
Å
晶胞参数 b
7.7442
Å
晶胞参数 c
8.1321
Å
α 角
102.27
°
β 角
116.88
°
γ 角
111.61
°

组成

元素组成(原子分数)
组成信息
化学式
Ca6HfAu8
Ca
6.00 · 40.0%
Hf
1.00 · 6.7%
Au
8.00 · 53.3%

能量与稳定性

凸包上方能量
0.0939
eV/atom
形成能
-0.6681
eV/atom
校正后总能量
-58.2059
eV
原始总能量
-58.2059
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0019
eV
费米能级态密度
10.2436
总磁矩
0.0000
μB

其他信息

原型 ID

AB6C8_141_spg148

分解产物

Ca3Au5 HfAu CaAu

计算时间

2024-10-05 12:56:11.096286

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: agm072920136).

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 agm072920136
data_agm072920136
_cell_length_a     8.04221
_cell_length_b     7.74416
_cell_length_c     8.13212
_cell_angle_alpha  102.26993
_cell_angle_beta   116.87887
_cell_angle_gamma  111.60986
_cell_volume       373.56493
_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 0.26308 0.61066 0.22736 1.00000
  Ca2 Ca 0.56578 0.78459 0.01978 1.00000
  Ca3 Ca 0.18873 0.06873 0.29425 1.00000
  Ca4 Ca 0.73692 0.38934 0.77264 1.00000
  Ca5 Ca 0.43422 0.21541 0.98022 1.00000
  Ca6 Ca 0.81127 0.93127 0.70575 1.00000
  Hf1 Hf 0.00000 0.50000 0.50000 1.00000
  Au1 Au 0.38314 0.50573 0.59100 1.00000
  Au2 Au 0.61686 0.49427 0.40900 1.00000
  Au3 Au 0.37741 0.89834 0.63379 1.00000
  Au4 Au 0.12212 0.35968 0.79136 1.00000
  Au5 Au 0.85997 0.21939 0.10533 1.00000
  Au6 Au 0.62259 0.10166 0.36621 1.00000
  Au7 Au 0.87788 0.64032 0.20864 1.00000
  Au8 Au 0.14003 0.78061 0.89467 1.00000
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