导航

HEAS Data Platform · 材料科学计算数据库

Sr2ErAs3Pd7

Alexandria ALEX

Alex-ID: agm020035557 · 空间群: I-4m2 (#119)

Alexandria Database API

基础信息

化学式
Sr2ErAs3Pd7
Alex-ID
agm020035557
元素数
4
位点数
13
空间群
I-4m2 (#119)
晶系
tetragonal
体积
259.41
ų
晶胞参数 a
14.3106
Å
晶胞参数 b
14.3106
Å
晶胞参数 c
14.3106
Å
α 角
162.69
°
β 角
162.69
°
γ 角
24.58
°

组成

元素组成（原子分数）
组成信息
化学式
Sr2ErAs3Pd7
Sr
2.00 · 15.4%
Er
1.00 · 7.7%
As
3.00 · 23.1%
Pd
7.00 · 53.8%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-0.8521
eV/atom
校正后总能量
-69.3153
eV
原始总能量
-69.3153
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0107
eV
费米能级态密度
6.1599
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3D7_53_spg22

分解产物

Sr2ErAs3Pd7

计算时间

2024-08-25 05:04:19.801234

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: agm020035557).

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 agm020035557
data_agm020035557
_cell_length_a     14.31056
_cell_length_b     14.31056
_cell_length_c     14.31056
_cell_angle_alpha  162.68939
_cell_angle_beta   162.68939
_cell_angle_gamma  24.57587
_cell_volume       259.40501
_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
  Sr1 Sr 0.08569 0.58569 0.50000 1.00000
  Sr2 Sr 0.41431 0.91431 0.50000 1.00000
  Er1 Er 0.25000 0.75000 0.50000 1.00000
  As1 As 0.86832 0.36832 0.50000 1.00000
  As2 As 0.63168 0.13168 0.50000 1.00000
  As3 As 0.00000 0.00000 0.00000 1.00000
  Pd1 Pd 0.81935 0.81935 0.00000 1.00000
  Pd2 Pd 0.32028 0.32028 0.00000 1.00000
  Pd3 Pd 0.67972 0.67972 0.00000 1.00000
  Pd4 Pd 0.18065 0.18065 0.00000 1.00000
  Pd5 Pd 0.95744 0.45744 0.50000 1.00000
  Pd6 Pd 0.54256 0.04256 0.50000 1.00000
  Pd7 Pd 0.75000 0.25000 0.50000 1.00000
获取直接链接