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Pm2Er2Pt3

Alexandria ALEX

Alex-ID: agm003304592 · 空间群: C2/m (#12)

基础信息

化学式
Pm2Er2Pt3
Alex-ID
agm003304592
元素数
3
位点数
7
空间群
C2/m (#12)
晶系
monoclinic
体积
201.54
ų
晶胞参数 a
4.2006
Å
晶胞参数 b
7.2726
Å
晶胞参数 c
7.1316
Å
α 角
104.22
°
β 角
90.08
°
γ 角
106.82
°

组成

元素组成(原子分数)
组成信息
化学式
Pm2Er2Pt3
Pm
2.00 · 28.6%
Er
2.00 · 28.6%
Pt
3.00 · 42.9%

能量与稳定性

凸包上方能量
0.1407
eV/atom
形成能
-0.9700
eV/atom
校正后总能量
-43.6811
eV
原始总能量
-43.6811
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0300
eV
费米能级态密度
3.5270
总磁矩
0.0000
μB

其他信息

原型 ID

A2B2C3_29_spg12

分解产物

Pm2Er3Pt4 Pm5Pt3 Pm7Pt3

计算时间

2022-02-03 20:46:03.661061

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: agm003304592).

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 agm003304592
data_agm003304592
_cell_length_a     4.20058
_cell_length_b     7.27257
_cell_length_c     7.13164
_cell_angle_alpha  104.22293
_cell_angle_beta   90.07770
_cell_angle_gamma  106.81545
_cell_volume       201.53956
_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 0.61831 0.23623 0.87858 1.00000
  Pm2 Pm 0.38169 0.76377 0.12142 1.00000
  Er1 Er 0.84741 0.69357 0.65498 1.00000
  Er2 Er 0.15259 0.30643 0.34502 1.00000
  Pt1 Pt 0.00000 0.00000 0.00000 1.00000
  Pt2 Pt 0.76418 0.52939 0.25412 1.00000
  Pt3 Pt 0.23582 0.47061 0.74588 1.00000
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