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LaSm3As4

Alexandria ALEX

Alex-ID: agm017004710 · Space group: I4/mmm (#139)

Basic Information

Formula
LaSm3As4
Alex-ID
agm017004710
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
218.19
ų
Cell a
7.3719
Å
Cell b
7.3719
Å
Cell c
7.3719
Å
α angle
131.79
°
β angle
131.79
°
γ angle
70.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaSm3As4
La
1.00 · 12.5%
Sm
3.00 · 37.5%
As
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0087
eV/atom
Formation energy
-1.5297
eV/atom
Corrected total energy
-49.9337
eV
Raw total energy
-49.9337
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0050
eV
DOS at Fermi level
0.9401
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_6_spg217

Decomposition

SmAs LaAs

Computed at

2025-06-30 18:35:07

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: agm017004710).

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 agm017004710
data_agm017004710
_cell_length_a     7.37185
_cell_length_b     7.37185
_cell_length_c     7.37185
_cell_angle_alpha  131.79118
_cell_angle_beta   131.79118
_cell_angle_gamma  70.55904
_cell_volume       218.19062
_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 0.75000 0.25000 0.50000 1.00000
  Sm2 Sm 0.25000 0.75000 0.50000 1.00000
  Sm3 Sm 0.50000 0.50000 0.00000 1.00000
  As1 As 0.50000 0.00000 0.50000 1.00000
  As2 As 0.00000 0.50000 0.50000 1.00000
  As3 As 0.25296 0.25296 0.00000 1.00000
  As4 As 0.74704 0.74704 0.00000 1.00000
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