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Pm3(SmTm2)2

Alexandria ALEX

Alex-ID: agm034887533 · 空间群: C2/m (#12)

基础信息

化学式
Pm3(SmTm2)2
Alex-ID
agm034887533
元素数
3
位点数
9
空间群
C2/m (#12)
晶系
monoclinic
体积
290.36
ų
晶胞参数 a
9.5143
Å
晶胞参数 b
9.5143
Å
晶胞参数 c
9.5764
Å
α 角
64.76
°
β 角
115.24
°
γ 角
158.17
°

组成

元素组成(原子分数)
组成信息
化学式
Pm3(SmTm2)2
Pm
3.00 · 33.3%
Sm
2.00 · 22.2%
Tm
4.00 · 44.4%

能量与稳定性

凸包上方能量
0.0219
eV/atom
形成能
-0.0016
eV/atom
校正后总能量
-41.5995
eV
原始总能量
-41.5995
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
10.8378
总磁矩
0.0000
μB

其他信息

原型 ID

A2B3C4_9_spg12

分解产物

Pm2Sm3Tm PmTm2

计算时间

2025-04-01 15:05:01

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: agm034887533).

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 agm034887533
data_agm034887533
_cell_length_a     9.51433
_cell_length_b     9.51433
_cell_length_c     9.57644
_cell_angle_alpha  64.75743
_cell_angle_beta   115.24257
_cell_angle_gamma  158.17045
_cell_volume       290.35891
_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 0.85276 0.14724 0.33618 1.00000
  Pm2 Pm 0.14724 0.85276 0.66382 1.00000
  Pm3 Pm 0.00000 0.00000 0.00000 1.00000
  Sm1 Sm 0.33373 0.66627 0.99674 1.00000
  Sm2 Sm 0.66627 0.33373 0.00326 1.00000
  Tm1 Tm 0.81465 0.18535 0.66295 1.00000
  Tm2 Tm 0.18535 0.81465 0.33705 1.00000
  Tm3 Tm 0.51982 0.48018 0.33377 1.00000
  Tm4 Tm 0.48018 0.51982 0.66623 1.00000
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