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Ce2Ho2Pb2C

Alexandria ALEX

Alex-ID: agm024295460 · 空间群: I4/mmm (#139)

Alexandria Database API

基础信息

化学式
Ce2Ho2Pb2C
Alex-ID
agm024295460
元素数
4
位点数
7
空间群
I4/mmm (#139)
晶系
tetragonal
体积
195.55
ų
晶胞参数 a
8.9476
Å
晶胞参数 b
8.9476
Å
晶胞参数 c
8.9476
Å
α 角
148.45
°
β 角
148.45
°
γ 角
45.23
°

组成

元素组成（原子分数）
组成信息
化学式
Ce2Ho2Pb2C
Ce
2.00 · 28.6%
Ho
2.00 · 28.6%
Pb
2.00 · 28.6%
C
1.00 · 14.3%

能量与稳定性

凸包上方能量
0.0003
eV/atom
形成能
-0.4831
eV/atom
校正后总能量
-41.0468
eV
原始总能量
-41.0468
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0003
eV
费米能级态密度
14.4185
总磁矩
1.9950
μB

其他信息

原型 ID

AB2C2D2_132_spg139

分解产物

Ce3PbC Ce5Pb3C Ho7Pb3C2

计算时间

2024-10-03 09:48:25.912678

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: agm024295460).

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 agm024295460
data_agm024295460
_cell_length_a     8.94761
_cell_length_b     8.94761
_cell_length_c     8.94761
_cell_angle_alpha  148.44545
_cell_angle_beta   148.44545
_cell_angle_gamma  45.22823
_cell_volume       195.54690
_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 0.15808 0.15808 0.00000 1.00000
  Ce2 Ce 0.84192 0.84192 0.00000 1.00000
  Ho1 Ho 0.00000 0.50000 0.50000 1.00000
  Ho2 Ho 0.50000 0.00000 0.50000 1.00000
  Pb1 Pb 0.36235 0.36235 0.00000 1.00000
  Pb2 Pb 0.63765 0.63765 0.00000 1.00000
  C1 C 0.00000 0.00000 0.00000 1.00000
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