Navigation

HEAS Data Platform · Materials Science Database

La5Er5Sc2

Alexandria ALEX

Alex-ID: agm005663779 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
La5Er5Sc2
Alex-ID
agm005663779
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
384.66
ų
Cell a
8.0262
Å
Cell b
8.0262
Å
Cell c
11.3401
Å
α angle
64.72
°
β angle
64.72
°
γ angle
36.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La5Er5Sc2
La
5.00 · 41.7%
Er
5.00 · 41.7%
Sc
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0593
eV/atom
Formation energy
0.0537
eV/atom
Corrected total energy
-59.4706
eV
Raw total energy
-59.4706
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
19.8590
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C5_18_spg12

Decomposition

La7Er LaEr2 Sc

Computed at

2023-06-21 17:13:56.429043

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: agm005663779).

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 agm005663779
data_agm005663779
_cell_length_a     8.02624
_cell_length_b     8.02624
_cell_length_c     11.34006
_cell_angle_alpha  64.72182
_cell_angle_beta   64.72182
_cell_angle_gamma  36.10906
_cell_volume       384.65604
_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
  La1 La 0.50000 0.50000 0.50000 1.00000
  La2 La 0.66454 0.66454 0.99983 1.00000
  La3 La 0.58096 0.58096 0.74896 1.00000
  La4 La 0.41904 0.41904 0.25104 1.00000
  La5 La 0.33546 0.33546 0.00017 1.00000
  Er1 Er 0.16782 0.16782 0.49736 1.00000
  Er2 Er 0.74474 0.74474 0.25467 1.00000
  Er3 Er 0.25526 0.25526 0.74533 1.00000
  Er4 Er 0.83218 0.83218 0.50264 1.00000
  Er5 Er 0.00000 0.00000 0.00000 1.00000
  Sc1 Sc 0.08469 0.08469 0.25167 1.00000
  Sc2 Sc 0.91531 0.91531 0.74833 1.00000
Get direct link