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Er2Sc2In2O

Alexandria ALEX

Alex-ID: agm024795700 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Er2Sc2In2O
Alex-ID
agm024795700
Elements
4
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
156.02
ų
Cell a
8.5372
Å
Cell b
8.5372
Å
Cell c
8.5372
Å
α angle
149.91
°
β angle
149.91
°
γ angle
43.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er2Sc2In2O
Er
2.00 · 28.6%
Sc
2.00 · 28.6%
In
2.00 · 28.6%
O
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0082
eV/atom
Formation energy
-1.2617
eV/atom
Corrected total energy
-41.1180
eV
Raw total energy
-40.4157
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1054
eV
DOS at Fermi level
1.5997
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_553_spg69

Decomposition

Er5In4 Sc3InO Er3In2 Er2O3

Computed at

2025-01-19 02:12:36

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: agm024795700).

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 agm024795700
data_agm024795700
_cell_length_a     8.53719
_cell_length_b     8.53719
_cell_length_c     8.53719
_cell_angle_alpha  149.90771
_cell_angle_beta   149.90771
_cell_angle_gamma  43.07690
_cell_volume       156.01518
_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 0.16417 0.16417 0.00000 1.00000
  Er2 Er 0.83583 0.83583 0.00000 1.00000
  Sc1 Sc 0.50000 0.00000 0.50000 1.00000
  Sc2 Sc 0.00000 0.50000 0.50000 1.00000
  In1 In 0.36504 0.36504 0.00000 1.00000
  In2 In 0.63496 0.63496 0.00000 1.00000
  O1 O 0.00000 0.00000 0.00000 1.00000
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