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Pm3AlZn3

Alexandria ALEX

Alex-ID: agm045480048 · Space group: Imm2 (#44)

Basic Information

Formula
Pm3AlZn3
Alex-ID
agm045480048
Elements
3
Sites
7
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
166.37
ų
Cell a
10.3575
Å
Cell b
10.3575
Å
Cell c
4.5259
Å
α angle
77.39
°
β angle
102.61
°
γ angle
159.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3AlZn3
Pm
3.00 · 42.9%
Al
1.00 · 14.3%
Zn
3.00 · 42.9%

Energy & Stability

Energy above hull
0.0468
eV/atom
Formation energy
-0.3225
eV/atom
Corrected total energy
-24.0893
eV
Raw total energy
-24.0893
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0392
eV
DOS at Fermi level
6.8379
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_582_spg8

Decomposition

PmAlZn PmZn

Computed at

2025-06-08 19:58:41

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: agm045480048).

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 agm045480048
data_agm045480048
_cell_length_a     10.35754
_cell_length_b     10.35754
_cell_length_c     4.52589
_cell_angle_alpha  77.38591
_cell_angle_beta   102.61409
_cell_angle_gamma  159.42568
_cell_volume       166.37058
_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 0.19378 0.80622 0.69366 1.00000
  Pm2 Pm 0.80881 0.19119 0.30866 1.00000
  Pm3 Pm 0.99916 0.00084 0.99917 1.00000
  Al1 Al 0.56527 0.43473 0.56526 1.00000
  Zn1 Zn 0.36358 0.63642 0.86345 1.00000
  Zn2 Zn 0.63563 0.36437 0.13557 1.00000
  Zn3 Zn 0.43407 0.56593 0.43423 1.00000
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