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Ce2Hf5Th2

Alexandria ALEX

Alex-ID: agm009321663 · 空间群: P-1 (#2)

基础信息

化学式
Ce2Hf5Th2
Alex-ID
agm009321663
元素数
3
位点数
9
空间群
P-1 (#2)
晶系
triclinic
体积
229.88
ų
晶胞参数 a
3.2582
Å
晶胞参数 b
7.7537
Å
晶胞参数 c
9.7693
Å
α 角
75.08
°
β 角
77.84
°
γ 角
77.81
°

组成

元素组成(原子分数)
组成信息
化学式
Ce2Hf5Th2
Ce
2.00 · 22.2%
Hf
5.00 · 55.6%
Th
2.00 · 22.2%

能量与稳定性

凸包上方能量
0.1598
eV/atom
形成能
0.1511
eV/atom
校正后总能量
-75.1199
eV
原始总能量
-75.1199
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0091
eV
费米能级态密度
15.3297
总磁矩
0.0000
μB

其他信息

原型 ID

A2B2C5_301_spg12

分解产物

Ce3Th Hf CeTh3

计算时间

2024-05-28 14:24:32.338715

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: agm009321663).

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 agm009321663
data_agm009321663
_cell_length_a     3.25815
_cell_length_b     7.75369
_cell_length_c     9.76933
_cell_angle_alpha  75.07607
_cell_angle_beta   77.84058
_cell_angle_gamma  77.80693
_cell_volume       229.88370
_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 0.07610 0.33107 0.10242 1.00000
  Ce2 Ce 0.92390 0.66893 0.89758 1.00000
  Hf1 Hf 0.38222 0.02292 0.67062 1.00000
  Hf2 Hf 0.61778 0.97708 0.32938 1.00000
  Hf3 Hf 0.35098 0.68060 0.21978 1.00000
  Hf4 Hf 0.64902 0.31940 0.78022 1.00000
  Hf5 Hf 0.00000 0.00000 0.00000 1.00000
  Th1 Th 0.88571 0.32802 0.42917 1.00000
  Th2 Th 0.11429 0.67198 0.57083 1.00000
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