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Sm3Er3Pt2

Alexandria ALEX

Alex-ID: agm010012943 · 空间群: Pnma (#62)

Alexandria Database API

基础信息

化学式
Sm3Er3Pt2
Alex-ID
agm010012943
元素数
3
位点数
32
空间群
Pnma (#62)
晶系
orthorhombic
体积
900.79
ų
晶胞参数 a
9.6126
Å
晶胞参数 b
6.5096
Å
晶胞参数 c
14.3955
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
Sm3Er3Pt2
Sm
12.00 · 37.5%
Er
12.00 · 37.5%
Pt
8.00 · 25.0%

能量与稳定性

凸包上方能量
0.1278
eV/atom
形成能
-0.5814
eV/atom
校正后总能量
-178.7455
eV
原始总能量
-178.7455
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0121
eV
费米能级态密度
35.8224
总磁矩
0.0000
μB

其他信息

原型 ID

A2B3C3_302_spg62

分解产物

SmErPt Er2Pt Sm

计算时间

2024-06-02 08:05:48.350346

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: agm010012943).

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 agm010012943
data_agm010012943
_cell_length_a     9.61263
_cell_length_b     6.50961
_cell_length_c     14.39551
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       900.79168
_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
  Sm1 Sm 0.13427 0.12810 0.75000 1.00000
  Sm2 Sm 0.63427 0.37190 0.25000 1.00000
  Sm3 Sm 0.86573 0.87190 0.25000 1.00000
  Sm4 Sm 0.36573 0.62810 0.75000 1.00000
  Sm5 Sm 0.67439 0.39743 0.00956 1.00000
  Sm6 Sm 0.17439 0.10257 0.99044 1.00000
  Sm7 Sm 0.32561 0.60257 0.50956 1.00000
  Sm8 Sm 0.82561 0.89743 0.49044 1.00000
  Sm9 Sm 0.32561 0.60257 0.99044 1.00000
  Sm10 Sm 0.82561 0.89743 0.00956 1.00000
  Sm11 Sm 0.67439 0.39743 0.49044 1.00000
  Sm12 Sm 0.17439 0.10257 0.50956 1.00000
  Er1 Er 0.02148 0.59623 0.87279 1.00000
  Er2 Er 0.52148 0.90377 0.12721 1.00000
  Er3 Er 0.97852 0.40377 0.37279 1.00000
  Er4 Er 0.47852 0.09623 0.62721 1.00000
  Er5 Er 0.97852 0.40377 0.12721 1.00000
  Er6 Er 0.47852 0.09623 0.87279 1.00000
  Er7 Er 0.02148 0.59623 0.62721 1.00000
  Er8 Er 0.52148 0.90377 0.37279 1.00000
  Er9 Er 0.72036 0.44018 0.75000 1.00000
  Er10 Er 0.22036 0.05982 0.25000 1.00000
  Er11 Er 0.27964 0.55982 0.25000 1.00000
  Er12 Er 0.77964 0.94018 0.75000 1.00000
  Pt1 Pt 0.90467 0.21371 0.88809 1.00000
  Pt2 Pt 0.40467 0.28629 0.11191 1.00000
  Pt3 Pt 0.09533 0.78629 0.38809 1.00000
  Pt4 Pt 0.59533 0.71371 0.61191 1.00000
  Pt5 Pt 0.09533 0.78629 0.11191 1.00000
  Pt6 Pt 0.59533 0.71371 0.88809 1.00000
  Pt7 Pt 0.90467 0.21371 0.61191 1.00000
  Pt8 Pt 0.40467 0.28629 0.38809 1.00000
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