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Ce4HfPb12

Alexandria ALEX

Alex-ID: agm099405473 · 空间群: P4/mmm (#123)

Alexandria Database API

基础信息

化学式
Ce4HfPb12
Alex-ID
agm099405473
元素数
3
位点数
17
空间群
P4/mmm (#123)
晶系
tetragonal
体积
515.20
ų
晶胞参数 a
9.7826
Å
晶胞参数 b
9.7826
Å
晶胞参数 c
5.3835
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
Ce4HfPb12
Ce
4.00 · 23.5%
Hf
1.00 · 5.9%
Pb
12.00 · 70.6%

能量与稳定性

凸包上方能量
0.1361
eV/atom
形成能
-0.1948
eV/atom
校正后总能量
-81.5008
eV
原始总能量
-81.5008
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
26.5460
总磁矩
3.9802
μB

其他信息

原型 ID

AB4C12_503_spg1

分解产物

CePb3 Hf

计算时间

2025-04-13 09:23:06

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: agm099405473).

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 agm099405473
data_agm099405473
_cell_length_a     9.78263
_cell_length_b     9.78263
_cell_length_c     5.38350
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       515.19958
_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 0.25010 0.25010 0.00000 1.00000
  Ce2 Ce 0.74990 0.25010 0.00000 1.00000
  Ce3 Ce 0.25010 0.74990 0.00000 1.00000
  Ce4 Ce 0.74990 0.74990 0.00000 1.00000
  Hf1 Hf 0.50000 0.50000 0.50000 1.00000
  Pb1 Pb 0.50000 0.20567 0.50000 1.00000
  Pb2 Pb 0.00000 0.24291 0.50000 1.00000
  Pb3 Pb 0.50000 0.79433 0.50000 1.00000
  Pb4 Pb 0.00000 0.75709 0.50000 1.00000
  Pb5 Pb 0.20567 0.50000 0.50000 1.00000
  Pb6 Pb 0.79433 0.50000 0.50000 1.00000
  Pb7 Pb 0.24291 0.00000 0.50000 1.00000
  Pb8 Pb 0.75709 0.00000 0.50000 1.00000
  Pb9 Pb 0.50000 0.50000 0.00000 1.00000
  Pb10 Pb 0.00000 0.50000 0.00000 1.00000
  Pb11 Pb 0.50000 0.00000 0.00000 1.00000
  Pb12 Pb 0.00000 0.00000 0.00000 1.00000
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