Navigation

HEAS Data Platform · Materials Science Database

La3PrIr2

Alexandria ALEX

Alex-ID: agm005688693 · Space group: C2/m (#12)

Basic Information

Formula
La3PrIr2
Alex-ID
agm005688693
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
387.53
ų
Cell a
4.3288
Å
Cell b
8.9058
Å
Cell c
10.8117
Å
α angle
75.79
°
β angle
78.45
°
γ angle
75.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3PrIr2
La
6.00 · 50.0%
Pr
2.00 · 16.7%
Ir
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0150
eV/atom
Formation energy
-0.5927
eV/atom
Corrected total energy
-81.6884
eV
Raw total energy
-81.6884
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0065
eV
DOS at Fermi level
13.1598
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_986_spg12

Decomposition

Pr7Ir3 La2Ir La5Ir3

Computed at

2023-08-19 04:44:21.558557

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: agm005688693).

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 agm005688693
data_agm005688693
_cell_length_a     4.32876
_cell_length_b     8.90584
_cell_length_c     10.81175
_cell_angle_alpha  75.78840
_cell_angle_beta   78.45205
_cell_angle_gamma  75.93460
_cell_volume       387.53499
_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 0.06049 0.07124 0.80777 1.00000
  La2 La 0.93951 0.92876 0.19223 1.00000
  La3 La 0.68804 0.68234 0.94157 1.00000
  La4 La 0.31196 0.31766 0.05843 1.00000
  La5 La 0.81231 0.81655 0.55883 1.00000
  La6 La 0.18769 0.18345 0.44117 1.00000
  Pr1 Pr 0.43677 0.43715 0.68930 1.00000
  Pr2 Pr 0.56323 0.56285 0.31070 1.00000
  Ir1 Ir 0.87407 0.37608 0.87578 1.00000
  Ir2 Ir 0.12593 0.62392 0.12422 1.00000
  Ir3 Ir 0.62502 0.12579 0.62418 1.00000
  Ir4 Ir 0.37498 0.87421 0.37582 1.00000
Get direct link