导航

HEAS Data Platform · 材料科学计算数据库

EuAsPt

Alexandria ALEX

Alex-ID: agm003202147 · 空间群: I4_1md (#109)

基础信息

化学式
EuAsPt
Alex-ID
agm003202147
元素数
3
位点数
6
空间群
I4_1md (#109)
晶系
tetragonal
体积
135.54
ų
晶胞参数 a
8.1319
Å
晶胞参数 b
8.1319
Å
晶胞参数 c
8.1319
Å
α 角
149.82
°
β 角
149.82
°
γ 角
43.20
°

组成

元素组成(原子分数)
组成信息
化学式
EuAsPt
Eu
2.00 · 33.3%
As
2.00 · 33.3%
Pt
2.00 · 33.3%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-1.0824
eV/atom
校正后总能量
-48.5368
eV
原始总能量
-48.5368
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0101
eV
费米能级态密度
19.5089
总磁矩
13.6408
μB

其他信息

原型 ID

ABC_13_spg8

分解产物

EuAsPt

计算时间

2021-12-02 22:29:12.803519

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: agm003202147).

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 agm003202147
data_agm003202147
_cell_length_a     8.13188
_cell_length_b     8.13188
_cell_length_c     8.13188
_cell_angle_alpha  149.82061
_cell_angle_beta   149.82061
_cell_angle_gamma  43.20479
_cell_volume       135.53617
_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
  Eu1 Eu 0.74959 0.74959 0.00000 1.00000
  Eu2 Eu 0.49959 0.99959 0.50000 1.00000
  As1 As 0.33102 0.33102 0.00000 1.00000
  As2 As 0.08102 0.58102 0.50000 1.00000
  Pt1 Pt 0.91649 0.41649 0.50000 1.00000
  Pt2 Pt 0.16649 0.16649 0.00000 1.00000
获取直接链接