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Er3ScAl3

Alexandria ALEX

Alex-ID: agm003545506 · Space group: C2/m (#12)

Basic Information

Formula
Er3ScAl3
Alex-ID
agm003545506
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
343.73
ų
Cell a
6.1721
Å
Cell b
6.1721
Å
Cell c
9.4417
Å
α angle
91.04
°
β angle
91.04
°
γ angle
107.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er3ScAl3
Er
6.00 · 42.9%
Sc
2.00 · 14.3%
Al
6.00 · 42.9%

Energy & Stability

Energy above hull
0.1765
eV/atom
Formation energy
-0.1995
eV/atom
Corrected total energy
-65.3070
eV
Raw total energy
-65.3070
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0341
eV
DOS at Fermi level
13.8421
Total magnetisation
0.0030
μB

Additional Information

Prototype ID

AB3C3_296_spg12

Decomposition

Sc2Al Er2Al ErAl

Computed at

2022-03-23 08:25:02.550738

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: agm003545506).

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 agm003545506
data_agm003545506
_cell_length_a     6.17215
_cell_length_b     6.17215
_cell_length_c     9.44172
_cell_angle_alpha  91.03565
_cell_angle_beta   91.03565
_cell_angle_gamma  107.04156
_cell_volume       343.73464
_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 0.59393 0.59393 0.31838 1.00000
  Er2 Er 0.17968 0.82032 0.50000 1.00000
  Er3 Er 0.82032 0.17968 0.50000 1.00000
  Er4 Er 0.22316 0.77684 0.00000 1.00000
  Er5 Er 0.77684 0.22316 0.00000 1.00000
  Er6 Er 0.40607 0.40607 0.68162 1.00000
  Sc1 Sc 0.71108 0.71108 0.96668 1.00000
  Sc2 Sc 0.28892 0.28892 0.03332 1.00000
  Al1 Al 0.99420 0.99420 0.23371 1.00000
  Al2 Al 0.95336 0.51570 0.74827 1.00000
  Al3 Al 0.51570 0.95336 0.74827 1.00000
  Al4 Al 0.04664 0.48430 0.25173 1.00000
  Al5 Al 0.48430 0.04664 0.25173 1.00000
  Al6 Al 0.00580 0.00580 0.76629 1.00000
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