Navigation

HEAS Data Platform · Materials Science Database

LaPr2SmAs4

Alexandria ALEX

Alex-ID: agm035565751 · Space group: P2/m (#10)

Alexandria Database API

Basic Information

Formula
LaPr2SmAs4
Alex-ID
agm035565751
Elements
4
Sites
8
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
225.33
ų
Cell a
7.4495
Å
Cell b
4.3043
Å
Cell c
7.4507
Å
α angle
90.00
°
β angle
109.41
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaPr2SmAs4
La
1.00 · 12.5%
Pr
2.00 · 25.0%
Sm
1.00 · 12.5%
As
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0050
eV/atom
Formation energy
-1.5207
eV/atom
Corrected total energy
-49.9826
eV
Raw total energy
-49.9826
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
0.7389
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_47_spg10

Decomposition

La4PrAs5 LaPr3As4 SmAs

Computed at

2024-12-08 02:34:21

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: agm035565751).

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 agm035565751
data_agm035565751
_cell_length_a     7.44951
_cell_length_b     4.30434
_cell_length_c     7.45072
_cell_angle_alpha  90.00000
_cell_angle_beta   109.40996
_cell_angle_gamma  90.00000
_cell_volume       225.33089
_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 0.00000 0.50000 1.00000
  Pr1 Pr 0.00000 0.50000 0.50000 1.00000
  Pr2 Pr 0.00000 0.00000 0.00000 1.00000
  Sm1 Sm 0.50000 0.50000 0.00000 1.00000
  As1 As 0.74944 0.50000 0.75320 1.00000
  As2 As 0.25056 0.50000 0.24680 1.00000
  As3 As 0.25304 0.00000 0.75430 1.00000
  As4 As 0.74696 0.00000 0.24570 1.00000
Get direct link