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La2(PrSb)3

Alexandria ALEX

Alex-ID: agm010010336 · Space group: P6_3/mcm (#193)

Basic Information

Formula
La2(PrSb)3
Alex-ID
agm010010336
Elements
3
Sites
16
Space group
P6_3/mcm (#193)
Crystal system
hexagonal
Volume
513.87
ų
Cell a
9.4837
Å
Cell b
9.4837
Å
Cell c
6.5974
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2(PrSb)3
La
4.00 · 25.0%
Pr
6.00 · 37.5%
Sb
6.00 · 37.5%

Energy & Stability

Energy above hull
0.0002
eV/atom
Formation energy
-0.9848
eV/atom
Corrected total energy
-88.9053
eV
Raw total energy
-88.9053
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
18.7554
Total magnetisation
1.6114
μB

Additional Information

Prototype ID

A2B3C3_157_spg193

Decomposition

La5Sb3 Pr5Sb3

Computed at

2024-04-10 15:03:19.237615

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: agm010010336).

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 agm010010336
data_agm010010336
_cell_length_a     9.48366
_cell_length_b     9.48366
_cell_length_c     6.59742
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       513.87381
_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 0.33333 0.66667 0.00000 1.00000
  La2 La 0.66667 0.33333 0.50000 1.00000
  La3 La 0.66667 0.33333 0.00000 1.00000
  La4 La 0.33333 0.66667 0.50000 1.00000
  Pr1 Pr 0.25226 0.25226 0.25000 1.00000
  Pr2 Pr 0.74774 0.00000 0.25000 1.00000
  Pr3 Pr 0.00000 0.74774 0.25000 1.00000
  Pr4 Pr 0.74774 0.74774 0.75000 1.00000
  Pr5 Pr 0.25226 0.00000 0.75000 1.00000
  Pr6 Pr 0.00000 0.25226 0.75000 1.00000
  Sb1 Sb 0.61678 0.61678 0.25000 1.00000
  Sb2 Sb 0.38322 0.00000 0.25000 1.00000
  Sb3 Sb 0.00000 0.38322 0.25000 1.00000
  Sb4 Sb 0.38322 0.38322 0.75000 1.00000
  Sb5 Sb 0.61678 0.00000 0.75000 1.00000
  Sb6 Sb 0.00000 0.61678 0.75000 1.00000
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