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LaPr4Ir3

Alexandria ALEX

Alex-ID: agm006100780 · Space group: Cc (#9)

Basic Information

Formula
LaPr4Ir3
Alex-ID
agm006100780
Elements
3
Sites
16
Space group
Cc (#9)
Crystal system
monoclinic
Volume
496.97
ų
Cell a
7.3234
Å
Cell b
7.8070
Å
Cell c
10.6807
Å
α angle
110.06
°
β angle
90.00
°
γ angle
117.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaPr4Ir3
Pr
8.00 · 50.0%
Ir
6.00 · 37.5%
La
2.00 · 12.5%

Energy & Stability

Energy above hull
0.0484
eV/atom
Formation energy
-0.5477
eV/atom
Corrected total energy
-110.0550
eV
Raw total energy
-110.0550
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0117
eV
DOS at Fermi level
8.5063
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_81_spg9

Decomposition

La5Ir3 Pr5Ir3

Computed at

2023-09-28 13:07:54.777461

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: agm006100780).

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 agm006100780
data_agm006100780
_cell_length_a     7.32343
_cell_length_b     7.80703
_cell_length_c     10.68070
_cell_angle_alpha  110.06447
_cell_angle_beta   90.00000
_cell_angle_gamma  117.97121
_cell_volume       496.97109
_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
  Pr1 Pr 0.28202 0.20851 0.93773 1.00000
  Pr2 Pr 0.92649 0.20851 0.43773 1.00000
  Pr3 Pr 0.53813 0.40686 0.62491 1.00000
  Pr4 Pr 0.86872 0.40686 0.12491 1.00000
  Pr5 Pr 0.13133 0.59929 0.83716 1.00000
  Pr6 Pr 0.46795 0.59929 0.33716 1.00000
  Pr7 Pr 0.05438 0.78403 0.54989 1.00000
  Pr8 Pr 0.72965 0.78403 0.04989 1.00000
  Ir1 Ir 0.69364 0.38314 0.86874 1.00000
  Ir2 Ir 0.68950 0.38314 0.36874 1.00000
  Ir3 Ir 0.30215 0.60172 0.58855 1.00000
  Ir4 Ir 0.29957 0.60172 0.08855 1.00000
  Ir5 Ir 0.90118 0.80753 0.80425 1.00000
  Ir6 Ir 0.90636 0.80753 0.30425 1.00000
  La1 La 0.67293 0.98866 0.73861 1.00000
  La2 La 0.31574 0.98866 0.23861 1.00000
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