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Er2Sc5In4

Alexandria ALEX

Alex-ID: agm005677922 · 空间群: P2/m (#10)

Alexandria Database API

基础信息

化学式
Er2Sc5In4
Alex-ID
agm005677922
元素数
3
位点数
11
空间群
P2/m (#10)
晶系
monoclinic
体积
268.71
ų
晶胞参数 a
3.2055
Å
晶胞参数 b
8.1600
Å
晶胞参数 c
10.3270
Å
α 角
84.13
°
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
Er2Sc5In4
Er
2.00 · 18.2%
Sc
5.00 · 45.5%
In
4.00 · 36.4%

能量与稳定性

凸包上方能量
0.2005
eV/atom
形成能
-0.1781
eV/atom
校正后总能量
-53.8206
eV
原始总能量
-53.8206
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0094
eV
费米能级态密度
13.2321
总磁矩
1.8026
μB

其他信息

原型 ID

A2B4C5_19_spg10

分解产物

Er5In4 Sc2In Er3In2

计算时间

2023-06-22 13:53:47.887809

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: agm005677922).

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 agm005677922
data_agm005677922
_cell_length_a     3.20548
_cell_length_b     8.15995
_cell_length_c     10.32704
_cell_angle_alpha  84.13409
_cell_angle_beta   90.00001
_cell_angle_gamma  90.00002
_cell_volume       268.70559
_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 0.00000 0.92055 0.64288 1.00000
  Er2 Er 1.00000 0.07945 0.35712 1.00000
  Sc1 Sc 1.00000 0.45503 0.31540 1.00000
  Sc2 Sc 0.00000 0.81386 0.15769 1.00000
  Sc3 Sc 0.00000 0.50000 0.00000 1.00000
  Sc4 Sc 1.00000 0.18614 0.84231 1.00000
  Sc5 Sc 0.00000 0.54497 0.68460 1.00000
  In1 In 0.50000 0.26984 0.56769 1.00000
  In2 In 0.50000 0.81616 0.89736 1.00000
  In3 In 0.50000 0.73016 0.43231 1.00000
  In4 In 0.50000 0.18384 0.10264 1.00000
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