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Er3Sc9In2

Alexandria ALEX

Alex-ID: agm003359445 · Space group: Immm (#71)

Basic Information

Formula
Er3Sc9In2
Alex-ID
agm003359445
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
360.53
ų
Cell a
4.9460
Å
Cell b
8.8972
Å
Cell c
8.8972
Å
α angle
88.96
°
β angle
73.86
°
γ angle
73.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er3Sc9In2
Er
3.00 · 21.4%
Sc
9.00 · 64.3%
In
2.00 · 14.3%

Energy & Stability

Energy above hull
0.1453
eV/atom
Formation energy
-0.0213
eV/atom
Corrected total energy
-76.5105
eV
Raw total energy
-76.5105
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0267
eV
DOS at Fermi level
18.7828
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C9_137_spg71

Decomposition

Sc3In Er Sc

Computed at

2022-02-04 18:29:24.891545

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: agm003359445).

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 agm003359445
data_agm003359445
_cell_length_a     4.94604
_cell_length_b     8.89717
_cell_length_c     8.89717
_cell_angle_alpha  88.96392
_cell_angle_beta   73.86175
_cell_angle_gamma  73.86175
_cell_volume       360.53384
_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 0.00000 1.00000
  Er2 Er 0.70806 0.29194 0.29194 1.00000
  Er3 Er 0.29194 0.70806 0.70806 1.00000
  Sc1 Sc 0.00000 0.50000 0.50000 1.00000
  Sc2 Sc 0.63510 0.98174 0.74806 1.00000
  Sc3 Sc 0.36490 0.01826 0.25194 1.00000
  Sc4 Sc 0.63510 0.74806 0.98174 1.00000
  Sc5 Sc 0.36490 0.25194 0.01826 1.00000
  Sc6 Sc 0.86528 0.87221 0.39723 1.00000
  Sc7 Sc 0.13472 0.12779 0.60277 1.00000
  Sc8 Sc 0.86528 0.39723 0.87221 1.00000
  Sc9 Sc 0.13472 0.60277 0.12779 1.00000
  In1 In 0.50000 0.33610 0.66390 1.00000
  In2 In 0.50000 0.66390 0.33610 1.00000
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