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La2Pm2Sm3

Alexandria ALEX

Alex-ID: agm017393786 · 空间群: C2/m (#12)

基础信息

化学式
La2Pm2Sm3
Alex-ID
agm017393786
元素数
3
位点数
7
空间群
C2/m (#12)
晶系
monoclinic
体积
245.80
ų
晶胞参数 a
8.8281
Å
晶胞参数 b
8.8281
Å
晶胞参数 c
9.0536
Å
α 角
61.48
°
β 角
118.52
°
γ 角
156.48
°

组成

元素组成(原子分数)
组成信息
化学式
La2Pm2Sm3
La
2.00 · 28.6%
Pm
2.00 · 28.6%
Sm
3.00 · 42.9%

能量与稳定性

凸包上方能量
0.0431
eV/atom
形成能
0.0372
eV/atom
校正后总能量
-33.2662
eV
原始总能量
-33.2662
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
10.3149
总磁矩
0.0000
μB

其他信息

原型 ID

A2B2C3_1700_spg12

分解产物

La3PmSm4 PmSm2 LaPm

计算时间

2025-06-23 01:28:06

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: agm017393786).

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 agm017393786
data_agm017393786
_cell_length_a     8.82806
_cell_length_b     8.82806
_cell_length_c     9.05357
_cell_angle_alpha  61.47950
_cell_angle_beta   118.52050
_cell_angle_gamma  156.48245
_cell_volume       245.79550
_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
  La1 La 0.35947 0.64053 0.15675 1.00000
  La2 La 0.64053 0.35947 0.84325 1.00000
  Pm1 Pm 0.70576 0.29424 0.29382 1.00000
  Pm2 Pm 0.29424 0.70576 0.70618 1.00000
  Sm1 Sm 0.00000 0.00000 0.00000 1.00000
  Sm2 Sm 0.07025 0.92975 0.42664 1.00000
  Sm3 Sm 0.92975 0.07025 0.57336 1.00000
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