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HEAS Data Platform · Materials Science Database

PmAl2Zn

Alexandria ALEX

Alex-ID: agm005680860 · Space group: Cmcm (#63)

Basic Information

Formula
PmAl2Zn
Alex-ID
agm005680860
Elements
3
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
327.83
ų
Cell a
4.3798
Å
Cell b
9.0977
Å
Cell c
8.5139
Å
α angle
90.00
°
β angle
104.91
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmAl2Zn
Pm
4.00 · 25.0%
Al
8.00 · 50.0%
Zn
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0342
eV/atom
Formation energy
-0.4257
eV/atom
Corrected total energy
-60.8908
eV
Raw total energy
-60.8908
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0150
eV
DOS at Fermi level
5.9451
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_7722_spg63

Decomposition

PmAl2 Pm(AlZn)2

Computed at

2023-07-11 18:35:13.090123

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: agm005680860).

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 agm005680860
data_agm005680860
_cell_length_a     4.37984
_cell_length_b     9.09766
_cell_length_c     8.51387
_cell_angle_alpha  90.00000
_cell_angle_beta   104.90504
_cell_angle_gamma  90.00000
_cell_volume       327.83221
_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 0.50000 0.00000 1.00000
  Pm2 Pm 0.50000 0.00000 0.00000 1.00000
  Pm3 Pm 0.30352 0.75000 0.60705 1.00000
  Pm4 Pm 0.69648 0.25000 0.39295 1.00000
  Al1 Al 0.89714 0.25000 0.79428 1.00000
  Al2 Al 0.94583 0.75000 0.89166 1.00000
  Al3 Al 0.10286 0.75000 0.20572 1.00000
  Al4 Al 0.05417 0.25000 0.10834 1.00000
  Al5 Al 0.69022 0.60269 0.38044 1.00000
  Al6 Al 0.30978 0.39731 0.61956 1.00000
  Al7 Al 0.30978 0.10269 0.61956 1.00000
  Al8 Al 0.69022 0.89731 0.38044 1.00000
  Zn1 Zn 0.14633 0.47628 0.29266 1.00000
  Zn2 Zn 0.85367 0.97628 0.70734 1.00000
  Zn3 Zn 0.14633 0.02372 0.29266 1.00000
  Zn4 Zn 0.85367 0.52372 0.70734 1.00000
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