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Pr4Er7Tm

Alexandria ALEX

Alex-ID: agm003670171 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
Pr4Er7Tm
Alex-ID
agm003670171
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
404.98
ų
晶胞参数 a
5.8860
Å
晶胞参数 b
11.8458
Å
晶胞参数 c
6.6815
Å
α 角
85.07
°
β 角
63.87
°
γ 角
75.61
°

组成

元素组成（原子分数）
组成信息
化学式
Pr4Er7Tm
Pr
4.00 · 33.3%
Er
7.00 · 58.3%
Tm
1.00 · 8.3%

能量与稳定性

凸包上方能量
0.2935
eV/atom
形成能
0.2889
eV/atom
校正后总能量
-52.0799
eV
原始总能量
-52.0798
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0021
eV
费米能级态密度
19.9258
总磁矩
0.0000
μB

其他信息

原型 ID

AB4C7_85_spg12

分解产物

Pr2Er7 Er5Tm Pr

计算时间

2022-04-20 13:40:17.460612

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: agm003670171).

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 agm003670171
data_agm003670171
_cell_length_a     5.88602
_cell_length_b     11.84582
_cell_length_c     6.68149
_cell_angle_alpha  85.07496
_cell_angle_beta   63.86602
_cell_angle_gamma  75.61462
_cell_volume       404.97590
_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 0.64108 0.22447 0.49338 1.00000
  Pr2 Pr 0.35892 0.77553 0.50662 1.00000
  Pr3 Pr 0.70223 0.70790 0.88764 1.00000
  Pr4 Pr 0.29777 0.29210 0.11236 1.00000
  Er1 Er 0.79283 0.91754 0.49680 1.00000
  Er2 Er 0.20717 0.08246 0.50320 1.00000
  Er3 Er 0.03401 0.63082 0.30116 1.00000
  Er4 Er 0.96599 0.36918 0.69884 1.00000
  Er5 Er 0.35464 0.51306 0.77766 1.00000
  Er6 Er 0.50000 0.00000 0.00000 1.00000
  Er7 Er 0.64536 0.48694 0.22234 1.00000
  Tm1 Tm 0.00000 0.00000 0.00000 1.00000
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