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AcPm5Pb6

Alexandria ALEX

Alex-ID: agm006131306 · 空间群: Immm (#71)

基础信息

化学式
AcPm5Pb6
Alex-ID
agm006131306
元素数
3
位点数
12
空间群
Immm (#71)
晶系
orthorhombic
体积
368.12
ų
晶胞参数 a
5.1262
Å
晶胞参数 b
9.2125
Å
晶胞参数 c
9.4164
Å
α 角
119.29
°
β 角
105.94
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
AcPm5Pb6
Pb
6.00 · 50.0%
Ac
1.00 · 8.3%
Pm
5.00 · 41.7%

能量与稳定性

凸包上方能量
0.0692
eV/atom
形成能
-0.4903
eV/atom
校正后总能量
-55.9946
eV
原始总能量
-55.9946
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0068
eV
费米能级态密度
11.8780
总磁矩
-0.0002
μB

其他信息

原型 ID

AB5C6_50_spg71

分解产物

Ac2Pm3Pb4 Pm5Pb4 PmPb2

计算时间

2023-09-03 09:14:13.852921

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: agm006131306).

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 agm006131306
data_agm006131306
_cell_length_a     5.12621
_cell_length_b     9.21254
_cell_length_c     9.41641
_cell_angle_alpha  119.28606
_cell_angle_beta   105.94136
_cell_angle_gamma  90.00174
_cell_volume       368.12237
_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
  Pb1 Pb 0.82888 0.57673 0.65889 1.00000
  Pb2 Pb 0.82887 0.08215 0.65886 1.00000
  Pb3 Pb 0.50001 0.74299 0.00003 1.00000
  Pb4 Pb 0.49999 0.25701 0.99997 1.00000
  Pb5 Pb 0.17113 0.91785 0.34114 1.00000
  Pb6 Pb 0.17112 0.42327 0.34111 1.00000
  Ac1 Ac 0.00000 0.00000 0.00000 1.00000
  Pm1 Pm 0.67007 0.16949 0.33896 1.00000
  Pm2 Pm 0.33431 0.33433 0.66862 1.00000
  Pm3 Pm 0.00000 0.50000 0.00000 1.00000
  Pm4 Pm 0.66569 0.66567 0.33138 1.00000
  Pm5 Pm 0.32993 0.83051 0.66104 1.00000
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