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CePm4Sm7

Alexandria ALEX

Alex-ID: agm006064232 · 空间群: C2/m (#12)

基础信息

化学式
CePm4Sm7
Alex-ID
agm006064232
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
408.14
ų
晶胞参数 a
6.0663
Å
晶胞参数 b
9.2860
Å
晶胞参数 c
10.1859
Å
α 角
75.10
°
β 角
90.32
°
γ 角
49.26
°

组成

元素组成(原子分数)
组成信息
化学式
CePm4Sm7
Ce
1.00 · 8.3%
Pm
4.00 · 33.3%
Sm
7.00 · 58.3%

能量与稳定性

凸包上方能量
0.1500
eV/atom
形成能
0.1483
eV/atom
校正后总能量
-56.2219
eV
原始总能量
-56.2219
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0004
eV
费米能级态密度
22.4709
总磁矩
1.2791
μB

其他信息

原型 ID

AB4C7_189_spg2

分解产物

PmSm2 Ce Pm

计算时间

2023-08-13 06:44:28.411566

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: agm006064232).

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 agm006064232
data_agm006064232
_cell_length_a     6.06628
_cell_length_b     9.28596
_cell_length_c     10.18586
_cell_angle_alpha  75.09959
_cell_angle_beta   90.32226
_cell_angle_gamma  49.25590
_cell_volume       408.13871
_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 0.00000 0.00000 0.00000 1.00000
  Pm1 Pm 0.65468 0.59274 0.26950 1.00000
  Pm2 Pm 0.34532 0.40726 0.73050 1.00000
  Pm3 Pm 0.89043 0.86326 0.73064 1.00000
  Pm4 Pm 0.10957 0.13674 0.26936 1.00000
  Sm1 Sm 0.70939 0.53928 0.92118 1.00000
  Sm2 Sm 0.29061 0.46072 0.07882 1.00000
  Sm3 Sm 0.06092 0.18671 0.62880 1.00000
  Sm4 Sm 0.93908 0.81329 0.37120 1.00000
  Sm5 Sm 0.53855 0.71600 0.57004 1.00000
  Sm6 Sm 0.50000 0.00000 0.00000 1.00000
  Sm7 Sm 0.46145 0.28400 0.42996 1.00000
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