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Er5Sc3Pt

Alexandria ALEX

Alex-ID: agm072302014 · 空间群: P1 (#1)

基础信息

化学式
Er5Sc3Pt
Alex-ID
agm072302014
元素数
3
位点数
9
空间群
P1 (#1)
晶系
triclinic
体积
247.57
ų
晶胞参数 a
6.1319
Å
晶胞参数 b
6.6987
Å
晶胞参数 c
6.4194
Å
α 角
109.81
°
β 角
86.70
°
γ 角
92.64
°

组成

元素组成(原子分数)
组成信息
化学式
Er5Sc3Pt
Er
5.00 · 55.6%
Sc
3.00 · 33.3%
Pt
1.00 · 11.1%

能量与稳定性

凸包上方能量
0.1103
eV/atom
形成能
-0.2234
eV/atom
校正后总能量
-49.9073
eV
原始总能量
-49.9073
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0270
eV
费米能级态密度
11.1375
总磁矩
-0.0003
μB

其他信息

原型 ID

AB3C5_1202_spg1

分解产物

Er2Pt Sc57Pt13 Er

计算时间

2024-09-25 23:07:43.624579

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: agm072302014).

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 agm072302014
data_agm072302014
_cell_length_a     6.13189
_cell_length_b     6.69872
_cell_length_c     6.41941
_cell_angle_alpha  109.80572
_cell_angle_beta   86.70104
_cell_angle_gamma  92.64440
_cell_volume       247.57407
_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
  Er1 Er 0.44918 0.97360 0.94647 1.00000
  Er2 Er 0.17123 0.21816 0.61035 1.00000
  Er3 Er 0.10354 0.70506 0.50491 1.00000
  Er4 Er 0.94557 0.67379 0.99312 1.00000
  Er5 Er 0.94047 0.22154 0.13256 1.00000
  Sc1 Sc 0.59128 0.50220 0.54935 1.00000
  Sc2 Sc 0.44103 0.50418 0.07368 1.00000
  Sc3 Sc 0.63250 0.93846 0.41600 1.00000
  Pt1 Pt 0.72540 0.26295 0.77397 1.00000
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