Navigation

HEAS Data Platform · Materials Science Database

La2Sm5Mg2

Alexandria ALEX

Alex-ID: agm008727554 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
La2Sm5Mg2
Alex-ID
agm008727554
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
293.85
ų
Cell a
6.8449
Å
Cell b
6.8449
Å
Cell c
12.2021
Å
α angle
72.55
°
β angle
72.55
°
γ angle
32.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Sm5Mg2
La
2.00 · 22.2%
Sm
5.00 · 55.6%
Mg
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0353
eV/atom
Formation energy
-0.0161
eV/atom
Corrected total energy
-36.8068
eV
Raw total energy
-36.8068
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.3306
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_963_spg12

Decomposition

La5SmMg6 La3Sm5 Sm

Computed at

2024-05-10 03:10:13.255984

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: agm008727554).

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 agm008727554
data_agm008727554
_cell_length_a     6.84489
_cell_length_b     6.84489
_cell_length_c     12.20206
_cell_angle_alpha  72.54696
_cell_angle_beta   72.54696
_cell_angle_gamma  32.75993
_cell_volume       293.85239
_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 0.01398 0.01398 0.66225 1.00000
  La2 La 0.98602 0.98602 0.33775 1.00000
  Sm1 Sm 0.69005 0.69005 0.41323 1.00000
  Sm2 Sm 0.30995 0.30995 0.58677 1.00000
  Sm3 Sm 0.31751 0.31751 0.87901 1.00000
  Sm4 Sm 0.68249 0.68249 0.12099 1.00000
  Sm5 Sm 0.00000 0.00000 0.00000 1.00000
  Mg1 Mg 0.34696 0.34696 0.20622 1.00000
  Mg2 Mg 0.65304 0.65304 0.79378 1.00000
Get direct link