Navigation

HEAS Data Platform · Materials Science Database

LaSm3Er4

Alexandria ALEX

Alex-ID: agm014738352 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
LaSm3Er4
Alex-ID
agm014738352
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
259.54
ų
Cell a
12.1124
Å
Cell b
12.1124
Å
Cell c
6.2245
Å
α angle
74.98
°
β angle
105.02
°
γ angle
162.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaSm3Er4
La
1.00 · 12.5%
Sm
3.00 · 37.5%
Er
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0088
eV/atom
Formation energy
0.0034
eV/atom
Corrected total energy
-37.3219
eV
Raw total energy
-37.3219
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0075
eV
DOS at Fermi level
9.5466
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_436_spg65

Decomposition

SmEr2 La3Sm5 LaEr2

Computed at

2025-07-01 05:43:37

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: agm014738352).

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 agm014738352
data_agm014738352
_cell_length_a     12.11237
_cell_length_b     12.11237
_cell_length_c     6.22452
_cell_angle_alpha  74.98108
_cell_angle_beta   105.01892
_cell_angle_gamma  162.87259
_cell_volume       259.53541
_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 0.00000 0.00000 0.00000 1.00000
  Sm1 Sm 0.50000 0.50000 0.50000 1.00000
  Sm2 Sm 0.12703 0.87297 0.79037 1.00000
  Sm3 Sm 0.87297 0.12703 0.20963 1.00000
  Er1 Er 0.37270 0.62730 0.70840 1.00000
  Er2 Er 0.62730 0.37270 0.29160 1.00000
  Er3 Er 0.24901 0.75099 0.25041 1.00000
  Er4 Er 0.75099 0.24901 0.74959 1.00000
Get direct link