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Pm4AlIn3

Alexandria ALEX

Alex-ID: agm005972076 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Pm4AlIn3
Alex-ID
agm005972076
Elements
3
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
222.12
ų
Cell a
3.8004
Å
Cell b
3.8004
Å
Cell c
15.3786
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm4AlIn3
In
3.00 · 37.5%
Al
1.00 · 12.5%
Pm
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0126
eV/atom
Formation energy
-0.4493
eV/atom
Corrected total energy
-34.6510
eV
Raw total energy
-34.6510
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.2494
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_38_spg123

Decomposition

PmAl PmIn

Computed at

2023-09-14 05:59:45.845534

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: agm005972076).

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 agm005972076
data_agm005972076
_cell_length_a     3.80042
_cell_length_b     3.80042
_cell_length_c     15.37862
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       222.11620
_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
  In1 In 0.50000 0.50000 0.24435 1.00000
  In2 In 0.50000 0.50000 0.50000 1.00000
  In3 In 0.50000 0.50000 0.75565 1.00000
  Al1 Al 0.50000 0.50000 0.00000 1.00000
  Pm1 Pm 0.00000 0.00000 0.88297 1.00000
  Pm2 Pm 0.00000 0.00000 0.11703 1.00000
  Pm3 Pm 0.00000 0.00000 0.37165 1.00000
  Pm4 Pm 0.00000 0.00000 0.62835 1.00000
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