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Ce8Hf6Sc

Alexandria ALEX

Alex-ID: agm072963822 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式
Ce8Hf6Sc
Alex-ID
agm072963822
元素数
3
位点数
15
空间群
P-1 (#2)
晶系
triclinic
体积
371.80
ų
晶胞参数 a
5.9863
Å
晶胞参数 b
8.2652
Å
晶胞参数 c
8.3315
Å
α 角
65.95
°
β 角
82.26
°
γ 角
82.68
°

组成

元素组成（原子分数）
组成信息
化学式
Ce8Hf6Sc
Ce
8.00 · 53.3%
Hf
6.00 · 40.0%
Sc
1.00 · 6.7%

能量与稳定性

凸包上方能量
0.0742
eV/atom
形成能
0.0684
eV/atom
校正后总能量
-112.4973
eV
原始总能量
-112.4973
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
31.2599
总磁矩
0.0000
μB

其他信息

原型 ID

AB6C8_574_spg2

分解产物

Hf11Sc Hf5Sc Ce

计算时间

2024-10-07 08:49:26.136887

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: agm072963822).

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 agm072963822
data_agm072963822
_cell_length_a     5.98627
_cell_length_b     8.26518
_cell_length_c     8.33152
_cell_angle_alpha  65.94563
_cell_angle_beta   82.25840
_cell_angle_gamma  82.68272
_cell_volume       371.79692
_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
  Ce1 Ce 0.58098 0.43737 0.74872 1.00000
  Ce2 Ce 0.41902 0.56263 0.25128 1.00000
  Ce3 Ce 0.00379 0.80930 0.14449 1.00000
  Ce4 Ce 0.39056 0.25165 0.59405 1.00000
  Ce5 Ce 0.19220 0.36930 0.01303 1.00000
  Ce6 Ce 0.99621 0.19070 0.85551 1.00000
  Ce7 Ce 0.60944 0.74835 0.40595 1.00000
  Ce8 Ce 0.80780 0.63070 0.98697 1.00000
  Hf1 Hf 0.80857 0.96803 0.63526 1.00000
  Hf2 Hf 0.08768 0.62800 0.59337 1.00000
  Hf3 Hf 0.69294 0.17811 0.23627 1.00000
  Hf4 Hf 0.19143 0.03197 0.36474 1.00000
  Hf5 Hf 0.91232 0.37200 0.40663 1.00000
  Hf6 Hf 0.30706 0.82189 0.76373 1.00000
  Sc1 Sc 0.50000 0.00000 0.00000 1.00000
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