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Pm(Al2Ir)3

Alexandria ALEX

Alex-ID: agm006001306 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
Pm(Al2Ir)3
Alex-ID
agm006001306
Elements
3
Sites
20
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
348.01
ų
Cell a
4.2544
Å
Cell b
8.4079
Å
Cell c
9.7578
Å
α angle
85.59
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm(Al2Ir)3
Pm
2.00 · 10.0%
Al
12.00 · 60.0%
Ir
6.00 · 30.0%

Energy & Stability

Energy above hull
0.1122
eV/atom
Formation energy
-0.7662
eV/atom
Corrected total energy
-122.9385
eV
Raw total energy
-122.9385
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0598
eV
DOS at Fermi level
9.6639
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C6_1064_spg11

Decomposition

Pm2(Al3Ir)3 AlIr

Computed at

2023-09-07 04:54:44

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: agm006001306).

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 agm006001306
data_agm006001306
_cell_length_a     4.25444
_cell_length_b     8.40792
_cell_length_c     9.75778
_cell_angle_alpha  85.58991
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       348.01155
_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
  Pm1 Pm 0.75000 0.04872 0.70424 1.00000
  Pm2 Pm 0.25000 0.95128 0.29576 1.00000
  Al1 Al 0.75000 0.43114 0.57734 1.00000
  Al2 Al 0.25000 0.56886 0.42266 1.00000
  Al3 Al 0.75000 0.87232 0.02621 1.00000
  Al4 Al 0.25000 0.12768 0.97379 1.00000
  Al5 Al 0.75000 0.46629 0.08559 1.00000
  Al6 Al 0.25000 0.53371 0.91441 1.00000
  Al7 Al 0.75000 0.68474 0.26688 1.00000
  Al8 Al 0.25000 0.31526 0.73312 1.00000
  Al9 Al 0.75000 0.19855 0.37920 1.00000
  Al10 Al 0.25000 0.80145 0.62080 1.00000
  Al11 Al 0.75000 0.67699 0.78020 1.00000
  Al12 Al 0.25000 0.32301 0.21980 1.00000
  Ir1 Ir 0.75000 0.37326 0.85029 1.00000
  Ir2 Ir 0.25000 0.62674 0.14971 1.00000
  Ir3 Ir 0.75000 0.72859 0.51150 1.00000
  Ir4 Ir 0.25000 0.27141 0.48850 1.00000
  Ir5 Ir 0.75000 0.16361 0.12485 1.00000
  Ir6 Ir 0.25000 0.83639 0.87515 1.00000
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