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Pr5TmMg

Alexandria ALEX

Alex-ID: agm005807705 · 空间群: Immm (#71)

基础信息

化学式
Pr5TmMg
Alex-ID
agm005807705
元素数
3
位点数
7
空间群
Immm (#71)
晶系
orthorhombic
体积
313.61
ų
晶胞参数 a
5.8799
Å
晶胞参数 b
8.0529
Å
晶胞参数 c
8.0529
Å
α 角
65.92
°
β 角
68.64
°
γ 角
68.64
°

组成

元素组成(原子分数)
组成信息
化学式
Pr5TmMg
Pr
5.00 · 71.4%
Tm
1.00 · 14.3%
Mg
1.00 · 14.3%

能量与稳定性

凸包上方能量
0.8731
eV/atom
形成能
0.8413
eV/atom
校正后总能量
-24.0968
eV
原始总能量
-24.0968
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0112
eV
费米能级态密度
10.9481
总磁矩
0.0000
μB

其他信息

原型 ID

ABC5_428_spg71

分解产物

PrTm2 Pr PrMg

计算时间

2023-07-14 12:41:48.829968

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: agm005807705).

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 agm005807705
data_agm005807705
_cell_length_a     5.87987
_cell_length_b     8.05287
_cell_length_c     8.05285
_cell_angle_alpha  65.92299
_cell_angle_beta   68.63918
_cell_angle_gamma  68.63922
_cell_volume       313.61281
_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 0.75016 0.24988 0.24988 1.00000
  Pr2 Pr 1.00000 0.32831 0.67169 1.00000
  Pr3 Pr 0.50000 0.00000 0.00000 1.00000
  Pr4 Pr 0.00000 0.67169 0.32831 1.00000
  Pr5 Pr 0.24984 0.75012 0.75012 1.00000
  Tm1 Tm 0.50000 0.50000 0.50000 1.00000
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
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