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Pr2Tm5Fe2

Alexandria ALEX

Alex-ID: agm005565151 · 空间群: Cmce (#64)

基础信息

化学式
Pr2Tm5Fe2
Alex-ID
agm005565151
元素数
3
位点数
18
空间群
Cmce (#64)
晶系
orthorhombic
体积
485.50
ų
晶胞参数 a
6.9701
Å
晶胞参数 b
6.9530
Å
晶胞参数 c
10.6070
Å
α 角
90.00
°
β 角
70.82
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Pr2Tm5Fe2
Pr
4.00 · 22.2%
Tm
10.00 · 55.6%
Fe
4.00 · 22.2%

能量与稳定性

凸包上方能量
0.0509
eV/atom
形成能
0.0024
eV/atom
校正后总能量
-97.6592
eV
原始总能量
-97.6592
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0046
eV
费米能级态密度
23.7562
总磁矩
3.4222
μB

其他信息

原型 ID

A2B2C5_258_spg64

分解产物

TmFe2 PrTm2

计算时间

2023-06-02 17:21:38.981010

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: agm005565151).

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 agm005565151
data_agm005565151
_cell_length_a     6.97008
_cell_length_b     6.95297
_cell_length_c     10.60698
_cell_angle_alpha  90.00000
_cell_angle_beta   70.81854
_cell_angle_gamma  90.00000
_cell_volume       485.50463
_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 0.23077 0.00000 0.53846 1.00000
  Pr2 Pr 0.73077 0.50000 0.53846 1.00000
  Pr3 Pr 0.76923 0.00000 0.46154 1.00000
  Pr4 Pr 0.26923 0.50000 0.46154 1.00000
  Tm1 Tm 0.00000 0.00000 0.00000 1.00000
  Tm2 Tm 0.50000 0.50000 0.00000 1.00000
  Tm3 Tm 0.42325 0.17781 0.79272 1.00000
  Tm4 Tm 0.78402 0.82219 0.79272 1.00000
  Tm5 Tm 0.28402 0.67781 0.79272 1.00000
  Tm6 Tm 0.92325 0.32219 0.79272 1.00000
  Tm7 Tm 0.57675 0.82219 0.20728 1.00000
  Tm8 Tm 0.21598 0.17781 0.20728 1.00000
  Tm9 Tm 0.71598 0.32219 0.20728 1.00000
  Tm10 Tm 0.07675 0.67781 0.20728 1.00000
  Fe1 Fe 0.11051 0.39231 1.00000 1.00000
  Fe2 Fe 0.88949 0.60769 0.00000 1.00000
  Fe3 Fe 0.38949 0.89231 0.00000 1.00000
  Fe4 Fe 0.61051 0.10769 1.00000 1.00000
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