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Pm3Ho3Al4

Alexandria ALEX

Alex-ID: agm008692736 · Space group: Amm2 (#38)

Alexandria Database API

Basic Information

Formula
Pm3Ho3Al4
Alex-ID
agm008692736
Elements
3
Sites
10
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
275.38
ų
Cell a
7.8255
Å
Cell b
7.8255
Å
Cell c
4.4972
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3Ho3Al4
Pm
3.00 · 30.0%
Ho
3.00 · 30.0%
Al
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0355
eV/atom
Formation energy
-0.2977
eV/atom
Corrected total energy
-45.9464
eV
Raw total energy
-45.9464
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0430
eV
DOS at Fermi level
12.2085
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C4_22_spg38

Decomposition

Ho2Al Pm PmAl

Computed at

2024-05-28 06:44:44.794064

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: agm008692736).

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 agm008692736
data_agm008692736
_cell_length_a     7.82552
_cell_length_b     7.82552
_cell_length_c     4.49724
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.81324
_cell_volume       275.37738
_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 0.17284 0.17284 0.50000 1.00000
  Pm2 Pm 0.32592 0.67633 0.50000 1.00000
  Pm3 Pm 0.67633 0.32592 0.50000 1.00000
  Ho1 Ho 0.00041 0.50001 0.00000 1.00000
  Ho2 Ho 0.50001 0.00041 0.00000 1.00000
  Ho3 Ho 0.82428 0.82428 0.50000 1.00000
  Al1 Al 0.38213 0.38213 0.00000 1.00000
  Al2 Al 0.62377 0.62377 0.00000 1.00000
  Al3 Al 0.87940 0.11491 0.00000 1.00000
  Al4 Al 0.11491 0.87940 0.00000 1.00000
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