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LaPr(SmSb2)2

Alexandria ALEX

Alex-ID: agm033175113 · Space group: P2/m (#10)

Alexandria Database API

Basic Information

Formula
LaPr(SmSb2)2
Alex-ID
agm033175113
Elements
4
Sites
8
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
263.45
ų
Cell a
7.8511
Å
Cell b
4.5349
Å
Cell c
7.8483
Å
α angle
90.00
°
β angle
109.47
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaPr(SmSb2)2
La
1.00 · 12.5%
Pr
1.00 · 12.5%
Sm
2.00 · 25.0%
Sb
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0032
eV/atom
Formation energy
-1.2030
eV/atom
Corrected total energy
-45.2724
eV
Raw total energy
-45.2724
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0024
eV
DOS at Fermi level
0.9620
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_47_spg10

Decomposition

La3PrSb4 PrSm3Sb4

Computed at

2025-01-21 20:17:29

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: agm033175113).

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 agm033175113
data_agm033175113
_cell_length_a     7.85106
_cell_length_b     4.53486
_cell_length_c     7.84828
_cell_angle_alpha  90.00000
_cell_angle_beta   109.46651
_cell_angle_gamma  90.00000
_cell_volume       263.45253
_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
  Pr1 Pr 0.50000 0.50000 0.00000 1.00000
  Sm1 Sm 0.00000 0.50000 0.50000 1.00000
  Sm2 Sm 0.50000 0.00000 0.50000 1.00000
  Sb1 Sb 0.74661 0.50000 0.74299 1.00000
  Sb2 Sb 0.25339 0.50000 0.25701 1.00000
  Sb3 Sb 0.75101 0.00000 0.25615 1.00000
  Sb4 Sb 0.24899 0.00000 0.74385 1.00000
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