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ErSc3In4

Alexandria ALEX

Alex-ID: agm012476280 · Space group: I4/mmm (#139)

Basic Information

Formula
ErSc3In4
Alex-ID
agm012476280
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
186.62
ų
Cell a
4.6554
Å
Cell b
4.6554
Å
Cell c
9.2211
Å
α angle
75.35
°
β angle
104.65
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErSc3In4
Er
1.00 · 12.5%
Sc
3.00 · 37.5%
In
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0079
eV/atom
Formation energy
-0.4125
eV/atom
Corrected total energy
-37.9359
eV
Raw total energy
-37.9359
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0019
eV
DOS at Fermi level
5.4082
Total magnetisation
1.3078
μB

Additional Information

Prototype ID

AB3C4_605_spg139

Decomposition

ScIn ErIn

Computed at

2024-12-06 04:35:11

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: agm012476280).

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 agm012476280
data_agm012476280
_cell_length_a     4.65543
_cell_length_b     4.65543
_cell_length_c     9.22114
_cell_angle_alpha  75.34716
_cell_angle_beta   104.65284
_cell_angle_gamma  89.98517
_cell_volume       186.62041
_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 0.50000 0.50000 0.00000 1.00000
  Sc1 Sc 0.00000 0.00000 0.00000 1.00000
  Sc2 Sc 0.75022 0.24978 0.50045 1.00000
  Sc3 Sc 0.24978 0.75022 0.49955 1.00000
  In1 In 0.37215 0.12791 0.74437 1.00000
  In2 In 0.62785 0.87209 0.25563 1.00000
  In3 In 0.12791 0.37215 0.25563 1.00000
  In4 In 0.87209 0.62785 0.74437 1.00000
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