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Pm6AlIn3

Alexandria ALEX

Alex-ID: agm006089132 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
Pm6AlIn3
Alex-ID
agm006089132
Elements
3
Sites
20
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
579.11
ų
Cell a
5.3760
Å
Cell b
9.5317
Å
Cell c
11.8301
Å
α angle
107.20
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm6AlIn3
Pm
12.00 · 60.0%
Al
2.00 · 10.0%
In
6.00 · 30.0%

Energy & Stability

Energy above hull
0.0365
eV/atom
Formation energy
-0.3500
eV/atom
Corrected total energy
-88.1162
eV
Raw total energy
-88.1162
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0131
eV
DOS at Fermi level
17.6810
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C6_322_spg11

Decomposition

Pm5In3 PmAl

Computed at

2023-09-07 07:07:33

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: agm006089132).

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 agm006089132
data_agm006089132
_cell_length_a     5.37603
_cell_length_b     9.53172
_cell_length_c     11.83008
_cell_angle_alpha  107.19643
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       579.10709
_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 0.25000 0.46453 0.08886 1.00000
  Pm2 Pm 0.75000 0.53547 0.91114 1.00000
  Pm3 Pm 0.25000 0.12654 0.15736 1.00000
  Pm4 Pm 0.75000 0.87346 0.84264 1.00000
  Pm5 Pm 0.25000 0.66465 0.67273 1.00000
  Pm6 Pm 0.75000 0.33535 0.32727 1.00000
  Pm7 Pm 0.25000 0.23558 0.49940 1.00000
  Pm8 Pm 0.75000 0.76442 0.50060 1.00000
  Pm9 Pm 0.25000 0.84924 0.31661 1.00000
  Pm10 Pm 0.75000 0.15076 0.68339 1.00000
  Pm11 Pm 0.25000 0.09802 0.87617 1.00000
  Pm12 Pm 0.75000 0.90198 0.12383 1.00000
  Al1 Al 0.25000 0.95591 0.60376 1.00000
  Al2 Al 0.75000 0.04409 0.39624 1.00000
  In1 In 0.25000 0.52841 0.38149 1.00000
  In2 In 0.75000 0.47159 0.61851 1.00000
  In3 In 0.25000 0.38210 0.78247 1.00000
  In4 In 0.75000 0.61790 0.21753 1.00000
  In5 In 0.25000 0.77097 0.97106 1.00000
  In6 In 0.75000 0.22903 0.02894 1.00000
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