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HEAS Data Platform · Materials Science Database

Er4ScAl

Alexandria ALEX

Alex-ID: agm003740344 · Space group: C2/c (#15)

Basic Information

Formula
Er4ScAl
Alex-ID
agm003740344
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
333.88
ų
Cell a
6.0456
Å
Cell b
8.7985
Å
Cell c
8.0251
Å
α angle
113.95
°
β angle
99.76
°
γ angle
112.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er4ScAl
Er
8.00 · 66.7%
Sc
2.00 · 16.7%
Al
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1418
eV/atom
Formation energy
-0.0204
eV/atom
Corrected total energy
-56.9015
eV
Raw total energy
-56.9015
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0058
eV
DOS at Fermi level
18.2475
Total magnetisation
-0.0005
μB

Additional Information

Prototype ID

ABC4_180_spg2

Decomposition

Sc2Al Er2Al Er

Computed at

2022-04-18 08:43:42.736280

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: agm003740344).

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 agm003740344
data_agm003740344
_cell_length_a     6.04563
_cell_length_b     8.79846
_cell_length_c     8.02508
_cell_angle_alpha  113.94695
_cell_angle_beta   99.76365
_cell_angle_gamma  112.19552
_cell_volume       333.88380
_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 0.05182 0.17813 0.78178 1.00000
  Er2 Er 0.75969 0.71414 0.62749 1.00000
  Er3 Er 0.22997 0.60366 0.78178 1.00000
  Er4 Er 0.36779 0.91335 0.62749 1.00000
  Er5 Er 0.63221 0.08665 0.37251 1.00000
  Er6 Er 0.77003 0.39634 0.21822 1.00000
  Er7 Er 0.24031 0.28586 0.37251 1.00000
  Er8 Er 0.94818 0.82187 0.21822 1.00000
  Sc1 Sc 0.34677 0.59677 0.19354 1.00000
  Sc2 Sc 0.65323 0.40323 0.80646 1.00000
  Al1 Al 0.24933 0.99933 0.99867 1.00000
  Al2 Al 0.75067 0.00067 0.00133 1.00000
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