Navigation

HEAS Data Platform · Materials Science Database

La3Sm4Tm

Alexandria ALEX

Alex-ID: agm017692881 · Space group: C2/m (#12)

Basic Information

Formula
La3Sm4Tm
Alex-ID
agm017692881
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
274.98
ų
Cell a
12.3383
Å
Cell b
12.3383
Å
Cell c
6.3470
Å
α angle
75.12
°
β angle
104.88
°
γ angle
162.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3Sm4Tm
La
3.00 · 37.5%
Sm
4.00 · 50.0%
Tm
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0054
eV/atom
Formation energy
-0.0006
eV/atom
Corrected total energy
-38.1525
eV
Raw total energy
-38.1525
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0171
eV
DOS at Fermi level
9.5184
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_66_spg6

Decomposition

La3Sm5 LaSm LaTm2

Computed at

2025-07-01 22:59:08

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: agm017692881).

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 agm017692881
data_agm017692881
_cell_length_a     12.33832
_cell_length_b     12.33832
_cell_length_c     6.34695
_cell_angle_alpha  75.11820
_cell_angle_beta   104.88180
_cell_angle_gamma  162.86029
_cell_volume       274.97665
_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
  La2 La 0.74918 0.25082 0.74770 1.00000
  La3 La 0.25082 0.74918 0.25230 1.00000
  Sm1 Sm 0.37533 0.62467 0.03914 1.00000
  Sm2 Sm 0.62467 0.37533 0.96086 1.00000
  Sm3 Sm 0.12323 0.87677 0.45983 1.00000
  Sm4 Sm 0.87677 0.12323 0.54017 1.00000
  Tm1 Tm 0.50000 0.50000 0.50000 1.00000
Get direct link