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ErScAl

Alexandria ALEX

Alex-ID: agm005644828 · Space group: Cmcm (#63)

Basic Information

Formula
ErScAl
Alex-ID
agm005644828
Elements
3
Sites
6
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
140.61
ų
Cell a
3.5667
Å
Cell b
5.0542
Å
Cell c
8.0016
Å
α angle
90.00
°
β angle
102.88
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErScAl
Er
2.00 · 33.3%
Sc
2.00 · 33.3%
Al
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0300
eV/atom
Formation energy
-0.2943
eV/atom
Corrected total energy
-31.0457
eV
Raw total energy
-31.0457
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.9363
Total magnetisation
-0.0003
μB

Additional Information

Prototype ID

ABC_284_spg63

Decomposition

Sc2Al Er2Al

Computed at

2023-06-16 21:00:33.974702

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: agm005644828).

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 agm005644828
data_agm005644828
_cell_length_a     3.56667
_cell_length_b     5.05422
_cell_length_c     8.00165
_cell_angle_alpha  89.99994
_cell_angle_beta   102.88339
_cell_angle_gamma  89.99997
_cell_volume       140.61238
_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 0.41988 0.25000 0.84057 1.00000
  Er2 Er 0.58012 0.75000 0.15943 1.00000
  Sc1 Sc 0.73129 0.25000 0.46297 1.00000
  Sc2 Sc 0.26871 0.75000 0.53703 1.00000
  Al1 Al 0.08513 0.25000 0.17019 1.00000
  Al2 Al 0.91487 0.75000 0.82981 1.00000
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