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Er3ScIn2O

Alexandria ALEX

Alex-ID: agm050765259 · Space group: Immm (#71)

Alexandria Database API

Basic Information

Formula
Er3ScIn2O
Alex-ID
agm050765259
Elements
4
Sites
7
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
164.00
ų
Cell a
8.6574
Å
Cell b
8.6574
Å
Cell c
4.5806
Å
α angle
74.65
°
β angle
105.35
°
γ angle
150.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er3ScIn2O
Er
3.00 · 42.9%
Sc
1.00 · 14.3%
In
2.00 · 28.6%
O
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0431
eV/atom
Formation energy
-1.2204
eV/atom
Corrected total energy
-39.0604
eV
Raw total energy
-38.3581
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0217
eV
DOS at Fermi level
2.0137
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D3_2_spg71

Decomposition

Sc3InO Er2In Er3In2 Er2O3

Computed at

2025-05-07 19:04:08

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: agm050765259).

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 agm050765259
data_agm050765259
_cell_length_a     8.65738
_cell_length_b     8.65738
_cell_length_c     4.58058
_cell_angle_alpha  74.65386
_cell_angle_beta   105.34614
_cell_angle_gamma  150.21996
_cell_volume       163.99702
_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 0.00000 0.50000 1.00000
  Er2 Er 0.16618 0.83382 0.16620 1.00000
  Er3 Er 0.83382 0.16618 0.83380 1.00000
  Sc1 Sc 0.50000 0.50000 0.00000 1.00000
  In1 In 0.63747 0.36253 0.63748 1.00000
  In2 In 0.36253 0.63747 0.36252 1.00000
  O1 O 0.00000 0.00000 0.00000 1.00000
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