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La2Pr(YSb2)3

Alexandria ALEX

Alex-ID: agm034829894 · Space group: C2/m (#12)

Basic Information

Formula
La2Pr(YSb2)3
Alex-ID
agm034829894
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
386.09
ų
Cell a
10.0629
Å
Cell b
10.0629
Å
Cell c
8.9763
Å
α angle
77.03
°
β angle
102.97
°
γ angle
154.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Pr(YSb2)3
La
2.00 · 16.7%
Pr
1.00 · 8.3%
Y
3.00 · 25.0%
Sb
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0079
eV/atom
Formation energy
-1.2001
eV/atom
Corrected total energy
-73.1636
eV
Raw total energy
-73.1636
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0050
eV
DOS at Fermi level
1.4768
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_201_spg12

Decomposition

La3PrSb4 LaPr3Sb4 YSb

Computed at

2025-02-22 09:57:13

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: agm034829894).

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 agm034829894
data_agm034829894
_cell_length_a     10.06288
_cell_length_b     10.06288
_cell_length_c     8.97631
_cell_angle_alpha  77.02501
_cell_angle_beta   102.97499
_cell_angle_gamma  154.11922
_cell_volume       386.08716
_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 0.16436 0.83564 0.33017 1.00000
  La2 La 0.83564 0.16436 0.66983 1.00000
  Pr1 Pr 0.50000 0.50000 0.50000 1.00000
  Y1 Y 0.50000 0.50000 0.00000 1.00000
  Y2 Y 0.83118 0.16882 0.16523 1.00000
  Y3 Y 0.16882 0.83118 0.83477 1.00000
  Sb1 Sb 0.33298 0.66702 0.40828 1.00000
  Sb2 Sb 0.33420 0.66580 0.92640 1.00000
  Sb3 Sb 0.66702 0.33298 0.59172 1.00000
  Sb4 Sb 0.00464 0.99536 0.75966 1.00000
  Sb5 Sb 0.99536 0.00464 0.24034 1.00000
  Sb6 Sb 0.66580 0.33420 0.07360 1.00000
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