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HEAS Data Platform · Materials Science Database

ErSc3In4

Alexandria ALEX

Alex-ID: agm005960700 · Space group: Pmma (#51)

Alexandria Database API

Basic Information

Formula
ErSc3In4
Alex-ID
agm005960700
Elements
3
Sites
16
Space group
Pmma (#51)
Crystal system
orthorhombic
Volume
373.51
ų
Cell a
5.3522
Å
Cell b
6.7432
Å
Cell c
10.3490
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErSc3In4
Sc
6.00 · 37.5%
In
8.00 · 50.0%
Er
2.00 · 12.5%

Energy & Stability

Energy above hull
0.0166
eV/atom
Formation energy
-0.4038
eV/atom
Corrected total energy
-75.7335
eV
Raw total energy
-75.7335
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0124
eV
DOS at Fermi level
11.4951
Total magnetisation
0.0006
μB

Additional Information

Prototype ID

AB3C4_266_spg51

Decomposition

ScIn ErIn

Computed at

2023-10-04 22:03:46.396816

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: agm005960700).

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 agm005960700
data_agm005960700
_cell_length_a     5.35224
_cell_length_b     6.74323
_cell_length_c     10.34900
_cell_angle_alpha  90.00000
_cell_angle_beta   89.99999
_cell_angle_gamma  90.00000
_cell_volume       373.50966
_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
  Sc1 Sc 0.00000 0.00000 0.00000 1.00000
  Sc2 Sc 0.00000 0.00000 0.50000 1.00000
  Sc3 Sc 0.61538 0.00000 0.75000 1.00000
  Sc4 Sc 0.38462 0.00000 0.25000 1.00000
  Sc5 Sc 0.60065 0.50000 0.75000 1.00000
  Sc6 Sc 0.39935 0.50000 0.25000 1.00000
  In1 In 0.50000 0.75813 0.00000 1.00000
  In2 In 0.50000 0.75813 0.50000 1.00000
  In3 In 0.50000 0.24187 0.00000 1.00000
  In4 In 0.50000 0.24187 0.50000 1.00000
  In5 In 0.11469 0.75772 0.75000 1.00000
  In6 In 0.88531 0.75772 0.25000 1.00000
  In7 In 0.88531 0.24228 0.25000 1.00000
  In8 In 0.11469 0.24228 0.75000 1.00000
  Er1 Er 0.00000 0.50000 0.00000 1.00000
  Er2 Er 0.00000 0.50000 0.50000 1.00000
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