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Pm2Sm8Tm

Alexandria ALEX

Alex-ID: agm005877285 · 空间群: C2/m (#12)

基础信息

化学式
Pm2Sm8Tm
Alex-ID
agm005877285
元素数
3
位点数
11
空间群
C2/m (#12)
晶系
monoclinic
体积
368.52
ų
晶胞参数 a
5.1184
Å
晶胞参数 b
8.0977
Å
晶胞参数 c
9.5673
Å
α 角
104.74
°
β 角
105.52
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Pm2Sm8Tm
Pm
2.00 · 18.2%
Sm
8.00 · 72.7%
Tm
1.00 · 9.1%

能量与稳定性

凸包上方能量
0.0424
eV/atom
形成能
0.0191
eV/atom
校正后总能量
-51.5504
eV
原始总能量
-51.5504
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
16.2007
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C8_278_spg12

分解产物

Pm2Sm3Tm Sm

计算时间

2023-09-29 10:54:22

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: agm005877285).

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 agm005877285
data_agm005877285
_cell_length_a     5.11843
_cell_length_b     8.09770
_cell_length_c     9.56733
_cell_angle_alpha  104.74382
_cell_angle_beta   105.51529
_cell_angle_gamma  89.99999
_cell_volume       368.52359
_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
  Pm1 Pm 0.22672 0.63646 0.45343 1.00000
  Pm2 Pm 0.77328 0.36354 0.54657 1.00000
  Sm1 Sm 0.59016 0.45194 0.18032 1.00000
  Sm2 Sm 0.31886 0.09070 0.63772 1.00000
  Sm3 Sm 0.13556 0.17988 0.27112 1.00000
  Sm4 Sm 0.04517 0.72869 0.09034 1.00000
  Sm5 Sm 0.86444 0.82012 0.72888 1.00000
  Sm6 Sm 0.68114 0.90930 0.36228 1.00000
  Sm7 Sm 0.40984 0.54806 0.81968 1.00000
  Sm8 Sm 0.95483 0.27131 0.90966 1.00000
  Tm1 Tm 0.50000 0.00000 0.00000 1.00000
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