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PmAlCuH

Alexandria ALEX

Alex-ID: agm006900643 · Space group: P4/nmm (#129)

Basic Information

Formula
PmAlCuH
Alex-ID
agm006900643
Elements
4
Sites
8
Space group
P4/nmm (#129)
Crystal system
tetragonal
Volume
128.46
ų
Cell a
4.0925
Å
Cell b
4.0925
Å
Cell c
7.6702
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmAlCuH
Pm
2.00 · 25.0%
Al
2.00 · 25.0%
Cu
2.00 · 25.0%
H
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0384
eV/atom
Formation energy
-0.4925
eV/atom
Corrected total energy
-35.7313
eV
Raw total energy
-35.7313
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0111
eV
DOS at Fermi level
3.7245
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD_1438_spg59

Decomposition

Pm2(AlCu)5 PmAlCu PmH2

Computed at

2024-11-14 22:41:00.535982

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: agm006900643).

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 agm006900643
data_agm006900643
_cell_length_a     4.09245
_cell_length_b     4.09245
_cell_length_c     7.67022
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       128.46219
_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 0.50000 0.00000 0.65448 1.00000
  Pm2 Pm 0.00000 0.50000 0.34552 1.00000
  Al1 Al 0.50000 0.50000 0.00000 1.00000
  Al2 Al 0.00000 0.00000 0.00000 1.00000
  Cu1 Cu 0.00000 0.50000 0.81173 1.00000
  Cu2 Cu 0.50000 0.00000 0.18827 1.00000
  H1 H 0.00000 0.00000 0.50000 1.00000
  H2 H 0.50000 0.50000 0.50000 1.00000
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