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Pm3Al8Zn3

Alexandria ALEX

Alex-ID: agm005684088 · Space group: Immm (#71)

Basic Information

Formula
Pm3Al8Zn3
Alex-ID
agm005684088
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
276.98
ų
Cell a
4.3364
Å
Cell b
8.3714
Å
Cell c
8.3714
Å
α angle
74.57
°
β angle
74.99
°
γ angle
74.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3Al8Zn3
Pm
3.00 · 21.4%
Al
8.00 · 57.1%
Zn
3.00 · 21.4%

Energy & Stability

Energy above hull
0.0403
eV/atom
Formation energy
-0.3834
eV/atom
Corrected total energy
-53.4178
eV
Raw total energy
-53.4178
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.4717
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C8_0_spg71

Decomposition

PmAl3 Pm(AlZn)2 Al

Computed at

2023-06-29 09:22:09.612585

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: agm005684088).

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 agm005684088
data_agm005684088
_cell_length_a     4.33636
_cell_length_b     8.37137
_cell_length_c     8.37137
_cell_angle_alpha  74.56822
_cell_angle_beta   74.98932
_cell_angle_gamma  74.98932
_cell_volume       276.98034
_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 0.50000 1.00000
  Pm2 Pm 0.81697 0.18303 0.18303 1.00000
  Pm3 Pm 0.18303 0.81697 0.81697 1.00000
  Al1 Al 0.63133 0.09051 0.64683 1.00000
  Al2 Al 0.36867 0.90949 0.35317 1.00000
  Al3 Al 0.63133 0.64683 0.09051 1.00000
  Al4 Al 0.36867 0.35317 0.90949 1.00000
  Al5 Al 0.83644 0.79361 0.53351 1.00000
  Al6 Al 0.16356 0.20639 0.46649 1.00000
  Al7 Al 0.83644 0.53351 0.79361 1.00000
  Al8 Al 0.16356 0.46649 0.20639 1.00000
  Zn1 Zn 0.50000 0.00000 0.00000 1.00000
  Zn2 Zn 1.00000 0.78367 0.21633 1.00000
  Zn3 Zn 0.00000 0.21633 0.78367 1.00000
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