Navigation

HEAS Data Platform · Materials Science Database

LaPr2Sb3

Alexandria ALEX

Alex-ID: agm005656084 · Space group: Immm (#71)

Basic Information

Formula
LaPr2Sb3
Alex-ID
agm005656084
Elements
3
Sites
6
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
204.05
ų
Cell a
4.5872
Å
Cell b
6.4758
Å
Cell c
7.9326
Å
α angle
114.09
°
β angle
106.81
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaPr2Sb3
La
1.00 · 16.7%
Pr
2.00 · 33.3%
Sb
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0027
eV/atom
Formation energy
-1.2193
eV/atom
Corrected total energy
-34.1783
eV
Raw total energy
-34.1783
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0079
eV
DOS at Fermi level
1.0461
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_873_spg71

Decomposition

La3PrSb4 LaPr3Sb4

Computed at

2023-08-24 17:18:03.427235

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: agm005656084).

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 agm005656084
data_agm005656084
_cell_length_a     4.58720
_cell_length_b     6.47580
_cell_length_c     7.93261
_cell_angle_alpha  114.09029
_cell_angle_beta   106.80621
_cell_angle_gamma  90.00000
_cell_volume       204.04584
_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 0.50000 0.50000 1.00000
  Pr1 Pr 0.83355 0.83355 0.16711 1.00000
  Pr2 Pr 0.16645 0.16645 0.83289 1.00000
  Sb1 Sb 0.83212 0.33212 0.16424 1.00000
  Sb2 Sb 0.16788 0.66788 0.83576 1.00000
  Sb3 Sb 0.50000 0.00000 0.50000 1.00000
Get direct link