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La(PrSb)5

Alexandria ALEX

Alex-ID: agm003674035 · Space group: C2/m (#12)

Basic Information

Formula
La(PrSb)5
Alex-ID
agm003674035
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
395.40
ų
Cell a
6.4228
Å
Cell b
7.8384
Å
Cell c
9.0738
Å
α angle
106.74
°
β angle
90.00
°
γ angle
114.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La(PrSb)5
La
1.00 · 9.1%
Pr
5.00 · 45.5%
Sb
5.00 · 45.5%

Energy & Stability

Energy above hull
0.1038
eV/atom
Formation energy
-1.0235
eV/atom
Corrected total energy
-60.7171
eV
Raw total energy
-60.7171
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.6811
Total magnetisation
-0.0036
μB

Additional Information

Prototype ID

AB5C5_41_spg12

Decomposition

La3PrSb4 Pr4Sb3 LaPr3Sb4

Computed at

2022-04-09 16:31:39.244091

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: agm003674035).

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 agm003674035
data_agm003674035
_cell_length_a     6.42279
_cell_length_b     7.83842
_cell_length_c     9.07380
_cell_angle_alpha  106.74117
_cell_angle_beta   90.00000
_cell_angle_gamma  114.18593
_cell_volume       395.39622
_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 0.66783 0.33565 0.33248 1.00000
  Pr2 Pr 0.66760 0.33520 0.83606 1.00000
  Pr3 Pr 0.00000 0.00000 0.50000 1.00000
  Pr4 Pr 0.33240 0.66480 0.16394 1.00000
  Pr5 Pr 0.33217 0.66435 0.66752 1.00000
  Sb1 Sb 0.83171 0.66341 0.16921 1.00000
  Sb2 Sb 0.83264 0.66529 0.66323 1.00000
  Sb3 Sb 0.50000 0.00000 0.00000 1.00000
  Sb4 Sb 0.16736 0.33471 0.33677 1.00000
  Sb5 Sb 0.16829 0.33659 0.83079 1.00000
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