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Pm2Er5Tm3

Alexandria ALEX

Alex-ID: agm003345461 · 空间群: Ibam (#72)

Alexandria Database API

基础信息

化学式
Pm2Er5Tm3
Alex-ID
agm003345461
元素数
3
位点数
20
空间群
Ibam (#72)
晶系
orthorhombic
体积
673.43
ų
晶胞参数 a
6.7036
Å
晶胞参数 b
12.2255
Å
晶胞参数 c
12.2255
Å
α 角
44.73
°
β 角
74.09
°
γ 角
74.09
°

组成

元素组成（原子分数）
组成信息
化学式
Pm2Er5Tm3
Pm
4.00 · 20.0%
Er
10.00 · 50.0%
Tm
6.00 · 30.0%

能量与稳定性

凸包上方能量
0.4346
eV/atom
形成能
0.4265
eV/atom
校正后总能量
-82.9306
eV
原始总能量
-82.9306
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0218
eV
费米能级态密度
32.4182
总磁矩
0.0008
μB

其他信息

原型 ID

A2B3C5_151_spg72

分解产物

ErTm2 ErTm5 PmEr2

计算时间

2022-02-02 12:04:05.579599

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: agm003345461).

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 agm003345461
data_agm003345461
_cell_length_a     6.70355
_cell_length_b     12.22551
_cell_length_c     12.22551
_cell_angle_alpha  44.73022
_cell_angle_beta   74.08791
_cell_angle_gamma  74.08789
_cell_volume       673.43070
_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
  Pm1 Pm 0.12523 0.77318 0.97636 1.00000
  Pm2 Pm 0.87477 0.22682 0.02364 1.00000
  Pm3 Pm 0.62523 0.97636 0.77318 1.00000
  Pm4 Pm 0.37477 0.02364 0.22682 1.00000
  Er1 Er 0.25000 0.50000 0.50000 1.00000
  Er2 Er 0.75000 0.50000 0.50000 1.00000
  Er3 Er 0.50152 0.74848 0.74848 1.00000
  Er4 Er 0.99848 0.25152 0.25152 1.00000
  Er5 Er 0.49848 0.25152 0.25152 1.00000
  Er6 Er 0.00152 0.74848 0.74848 1.00000
  Er7 Er 0.12443 0.46360 0.28755 1.00000
  Er8 Er 0.87557 0.53640 0.71245 1.00000
  Er9 Er 0.62443 0.28755 0.46360 1.00000
  Er10 Er 0.37557 0.71245 0.53640 1.00000
  Tm1 Tm 0.25000 0.00000 0.00000 1.00000
  Tm2 Tm 0.75000 0.00000 0.00000 1.00000
  Tm3 Tm 0.37523 0.37471 0.87484 1.00000
  Tm4 Tm 0.62477 0.62529 0.12516 1.00000
  Tm5 Tm 0.87523 0.87484 0.37471 1.00000
  Tm6 Tm 0.12477 0.12516 0.62529 1.00000
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