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Pr3(ErTm)2

Alexandria ALEX

Alex-ID: agm003306554 · 空间群: C2/m (#12)

基础信息

化学式
Pr3(ErTm)2
Alex-ID
agm003306554
元素数
3
位点数
7
空间群
C2/m (#12)
晶系
monoclinic
体积
231.96
ų
晶胞参数 a
3.5133
Å
晶胞参数 b
8.5354
Å
晶胞参数 c
8.9659
Å
α 角
117.79
°
β 角
101.30
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Pr3(ErTm)2
Pr
3.00 · 42.9%
Er
2.00 · 28.6%
Tm
2.00 · 28.6%

能量与稳定性

凸包上方能量
0.1237
eV/atom
形成能
0.1182
eV/atom
校正后总能量
-31.5933
eV
原始总能量
-31.5933
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
11.2287
总磁矩
0.0000
μB

其他信息

原型 ID

A2B2C3_210_spg12

分解产物

Er2Tm ErTm2 Pr

计算时间

2022-02-03 21:11:21.186410

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: agm003306554).

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 agm003306554
data_agm003306554
_cell_length_a     3.51328
_cell_length_b     8.53543
_cell_length_c     8.96593
_cell_angle_alpha  117.78511
_cell_angle_beta   101.29869
_cell_angle_gamma  90.00000
_cell_volume       231.95886
_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 0.00000 0.50000 0.00000 1.00000
  Pr2 Pr 0.21448 0.79725 0.42897 1.00000
  Pr3 Pr 0.78552 0.20275 0.57103 1.00000
  Er1 Er 0.85947 0.68243 0.71893 1.00000
  Er2 Er 0.14053 0.31757 0.28107 1.00000
  Tm1 Tm 0.56427 0.90972 0.12854 1.00000
  Tm2 Tm 0.43573 0.09028 0.87146 1.00000
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