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La2Pm7Sm3

Alexandria ALEX

Alex-ID: agm005606906 · 空间群: P2/m (#10)

基础信息

化学式
La2Pm7Sm3
Alex-ID
agm005606906
元素数
3
位点数
12
空间群
P2/m (#10)
晶系
monoclinic
体积
418.84
ų
晶胞参数 a
3.6030
Å
晶胞参数 b
6.5112
Å
晶胞参数 c
18.4280
Å
α 角
75.65
°
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
La2Pm7Sm3
La
2.00 · 16.7%
Pm
7.00 · 58.3%
Sm
3.00 · 25.0%

能量与稳定性

凸包上方能量
0.0745
eV/atom
形成能
0.0707
eV/atom
校正后总能量
-56.4318
eV
原始总能量
-56.4318
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0053
eV
费米能级态密度
19.6379
总磁矩
-0.0002
μB

其他信息

原型 ID

A2B3C7_115_spg10

分解产物

PmSm2 LaPm Pm

计算时间

2023-06-13 09:10:34.383838

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: agm005606906).

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 agm005606906
data_agm005606906
_cell_length_a     3.60304
_cell_length_b     6.51125
_cell_length_c     18.42799
_cell_angle_alpha  75.65220
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       418.84135
_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 0.50000 0.61107 0.33007 1.00000
  La2 La 0.50000 0.38893 0.66993 1.00000
  Pm1 Pm 0.50000 0.24106 0.50165 1.00000
  Pm2 Pm 0.50000 0.75894 0.49835 1.00000
  Pm3 Pm 0.00000 0.56031 0.16401 1.00000
  Pm4 Pm 0.00000 0.00000 0.00000 1.00000
  Pm5 Pm 0.00000 0.43969 0.83599 1.00000
  Pm6 Pm 0.50000 0.93919 0.83362 1.00000
  Pm7 Pm 0.50000 0.06081 0.16638 1.00000
  Sm1 Sm 0.50000 0.50000 0.00000 1.00000
  Sm2 Sm 0.00000 0.11235 0.34028 1.00000
  Sm3 Sm 0.00000 0.88765 0.65972 1.00000
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