Navigation

HEAS Data Platform · Materials Science Database

LaPm3Sb4

Alexandria ALEX

Alex-ID: agm078519085 · Space group: Pmmm (#47)

Basic Information

Formula
LaPm3Sb4
Alex-ID
agm078519085
Elements
3
Sites
8
Space group
Pmmm (#47)
Crystal system
orthorhombic
Volume
262.43
ų
Cell a
4.5291
Å
Cell b
6.3998
Å
Cell c
9.0539
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaPm3Sb4
La
1.00 · 12.5%
Pm
3.00 · 37.5%
Sb
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0029
eV/atom
Formation energy
-1.2070
eV/atom
Corrected total energy
-45.3247
eV
Raw total energy
-45.3247
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
1.2749
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_248_spg123

Decomposition

PmSb LaSb

Computed at

2025-01-10 03:13:04

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: agm078519085).

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 agm078519085
data_agm078519085
_cell_length_a     4.52914
_cell_length_b     6.39983
_cell_length_c     9.05386
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       262.43287
_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
  Pm1 Pm 0.00000 0.50000 0.75145 1.00000
  Pm2 Pm 0.00000 0.50000 0.24855 1.00000
  Pm3 Pm 0.50000 0.00000 0.00000 1.00000
  Sb1 Sb 0.00000 0.00000 0.75458 1.00000
  Sb2 Sb 0.00000 0.00000 0.24542 1.00000
  Sb3 Sb 0.50000 0.50000 0.50000 1.00000
  Sb4 Sb 0.50000 0.50000 0.00000 1.00000
Get direct link