CePr(HgPb)2

Alexandria ALEX

Alex-ID: agm045833129 · 空间群: Pmma (#51)

Alexandria Database API

基础信息

化学式

CePr(HgPb)2

Alex-ID

agm045833129

元素数

位点数

空间群

Pmma (#51)

晶系

orthorhombic

体积

341.17

Å³

晶胞参数 a

5.3778

晶胞参数 b

6.7195

晶胞参数 c

9.4410

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

CePr(HgPb)2

2.00 · 16.7%

4.00 · 33.3%

能量与稳定性

凸包上方能量

0.0683

eV/atom

形成能

-0.3989

eV/atom

校正后总能量

-42.4992

原始总能量

-42.4992

电子结构

间接带隙

0.0000

直接带隙

0.0035

费米能级态密度

15.2413

总磁矩

1.7429

μB

其他信息

原型 ID

ABC2D2_86_spg4

分解产物

Ce3Pb7 CePb3 Pr3Pb4 CePrHg4

计算时间

2024-10-16 03:53:02.870766

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: agm045833129).

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

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样式: Ball & Stick | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm045833129
data_agm045833129
_cell_length_a     5.37784
_cell_length_b     6.71951
_cell_length_c     9.44103
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       341.16569
_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 0.50000 0.75000 0.83334 1.00000
  Ce2 Ce 0.50000 0.25000 0.16666 1.00000
  Pr1 Pr 0.00000 0.75000 0.33410 1.00000
  Pr2 Pr 0.00000 0.25000 0.66590 1.00000
  Hg1 Hg 0.50000 0.75000 0.16437 1.00000
  Hg2 Hg 0.00000 0.25000 0.33294 1.00000
  Hg3 Hg 0.50000 0.25000 0.83563 1.00000
  Hg4 Hg 0.00000 0.75000 0.66706 1.00000
  Pb1 Pb 0.00000 0.00000 0.00000 1.00000
  Pb2 Pb 0.50000 0.00000 0.50000 1.00000
  Pb3 Pb 0.00000 0.50000 0.00000 1.00000
  Pb4 Pb 0.50000 0.50000 0.50000 1.00000

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