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Pr3Sm8Tm3

Alexandria ALEX

Alex-ID: agm005692831 · 空间群: Immm (#71)

Alexandria Database API

基础信息

化学式
Pr3Sm8Tm3
Alex-ID
agm005692831
元素数
3
位点数
14
空间群
Immm (#71)
晶系
orthorhombic
体积
475.49
ų
晶胞参数 a
5.7301
Å
晶胞参数 b
9.7944
Å
晶胞参数 c
9.7943
Å
α 角
102.17
°
β 角
72.99
°
γ 角
72.99
°

组成

元素组成（原子分数）
组成信息
化学式
Pr3Sm8Tm3
Pr
3.00 · 21.4%
Sm
8.00 · 57.1%
Tm
3.00 · 21.4%

能量与稳定性

凸包上方能量
0.1072
eV/atom
形成能
0.1034
eV/atom
校正后总能量
-64.1072
eV
原始总能量
-64.1072
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0120
eV
费米能级态密度
20.8984
总磁矩
0.0000
μB

其他信息

原型 ID

A3B3C8_31_spg71

分解产物

Sm2Tm7 PrSm4 Pr

计算时间

2023-06-29 10:51:14.327324

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: agm005692831).

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 agm005692831
data_agm005692831
_cell_length_a     5.73014
_cell_length_b     9.79442
_cell_length_c     9.79431
_cell_angle_alpha  102.17071
_cell_angle_beta   72.98678
_cell_angle_gamma  72.98703
_cell_volume       475.48586
_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
  Pr1 Pr 0.50000 0.00000 0.00000 1.00000
  Pr2 Pr 0.00000 0.81917 0.18083 1.00000
  Pr3 Pr 1.00000 0.18083 0.81917 1.00000
  Sm1 Sm 0.65977 0.11958 0.56006 1.00000
  Sm2 Sm 0.34023 0.88042 0.43994 1.00000
  Sm3 Sm 0.65977 0.56006 0.11958 1.00000
  Sm4 Sm 0.34023 0.43994 0.88042 1.00000
  Sm5 Sm 0.83928 0.76330 0.55885 1.00000
  Sm6 Sm 0.16072 0.23670 0.44115 1.00000
  Sm7 Sm 0.83928 0.55885 0.76330 1.00000
  Sm8 Sm 0.16072 0.44115 0.23670 1.00000
  Tm1 Tm 0.50000 0.50000 0.50000 1.00000
  Tm2 Tm 0.79758 0.20247 0.20248 1.00000
  Tm3 Tm 0.20242 0.79753 0.79752 1.00000
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