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LaPaIr

Alexandria ALEX

Alex-ID: agm005668662 · Space group: C2/m (#12)

Basic Information

Formula
LaPaIr
Alex-ID
agm005668662
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
140.14
ų
Cell a
3.6039
Å
Cell b
5.7601
Å
Cell c
7.9436
Å
α angle
64.09
°
β angle
76.88
°
γ angle
71.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaPaIr
La
2.00 · 33.3%
Pa
2.00 · 33.3%
Ir
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1501
eV/atom
Formation energy
-0.4702
eV/atom
Corrected total energy
-49.3957
eV
Raw total energy
-49.3957
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0296
eV
DOS at Fermi level
6.8372
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_230_spg8

Decomposition

La7Ir3 PaIr Pa

Computed at

2023-06-17 18:16:14.589326

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: agm005668662).

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 agm005668662
data_agm005668662
_cell_length_a     3.60395
_cell_length_b     5.76011
_cell_length_c     7.94362
_cell_angle_alpha  64.08800
_cell_angle_beta   76.88428
_cell_angle_gamma  71.84021
_cell_volume       140.14030
_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 0.53357 0.36402 0.52122 1.00000
  La2 La 0.82607 0.92485 0.37483 1.00000
  Pa1 Pa 0.51638 0.89871 0.02138 1.00000
  Pa2 Pa 0.84318 0.39011 0.87469 1.00000
  Ir1 Ir 0.18555 0.83410 0.74685 1.00000
  Ir2 Ir 0.17402 0.45472 0.14923 1.00000
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