Navigation

HEAS Data Platform · Materials Science Database

Er2ScIn2

Alexandria ALEX

Alex-ID: agm003399809 · Space group: Immm (#71)

Alexandria Database API

Basic Information

Formula
Er2ScIn2
Alex-ID
agm003399809
Elements
3
Sites
5
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
135.20
ų
Cell a
4.6800
Å
Cell b
5.9789
Å
Cell c
5.9789
Å
α angle
66.04
°
β angle
66.96
°
γ angle
66.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er2ScIn2
Er
2.00 · 40.0%
Sc
1.00 · 20.0%
In
2.00 · 40.0%

Energy & Stability

Energy above hull
0.0752
eV/atom
Formation energy
-0.3168
eV/atom
Corrected total energy
-22.5807
eV
Raw total energy
-22.5807
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.5336
Total magnetisation
0.0017
μB

Additional Information

Prototype ID

AB2C2_2_spg71

Decomposition

Er5In4 Sc2In Er3In2

Computed at

2022-02-19 18:11:36.614737

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003399809).

Reference

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}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm003399809
data_agm003399809
_cell_length_a     4.68001
_cell_length_b     5.97890
_cell_length_c     5.97890
_cell_angle_alpha  66.03739
_cell_angle_beta   66.95978
_cell_angle_gamma  66.95978
_cell_volume       135.20300
_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 0.19602 0.30398 0.30398 1.00000
  Er2 Er 0.80398 0.69602 0.69602 1.00000
  Sc1 Sc 0.00000 0.00000 0.00000 1.00000
  In1 In 0.50000 0.27729 0.72271 1.00000
  In2 In 0.50000 0.72271 0.27729 1.00000
Get direct link