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Pm6Al2Zn

Alexandria ALEX

Alex-ID: agm005703072 · Space group: Immm (#71)

Basic Information

Formula
Pm6Al2Zn
Alex-ID
agm005703072
Elements
3
Sites
18
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
527.24
ų
Cell a
8.8153
Å
Cell b
8.8153
Å
Cell c
8.8153
Å
α angle
109.12
°
β angle
110.38
°
γ angle
108.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm6Al2Zn
Pm
12.00 · 66.7%
Al
4.00 · 22.2%
Zn
2.00 · 11.1%

Energy & Stability

Energy above hull
0.0607
eV/atom
Formation energy
-0.1882
eV/atom
Corrected total energy
-77.9342
eV
Raw total energy
-77.9342
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0084
eV
DOS at Fermi level
21.1895
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C6_730_spg71

Decomposition

PmAl Pm2Zn Pm

Computed at

2023-07-06 10:32:26.578133

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: agm005703072).

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 agm005703072
data_agm005703072
_cell_length_a     8.81533
_cell_length_b     8.81533
_cell_length_c     8.81533
_cell_angle_alpha  109.12454
_cell_angle_beta   110.37578
_cell_angle_gamma  108.91723
_cell_volume       527.24383
_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 0.56710 0.74052 0.82658 1.00000
  Pm2 Pm 0.43290 0.25948 0.17342 1.00000
  Pm3 Pm 0.08607 0.25948 0.82658 1.00000
  Pm4 Pm 0.91393 0.74052 0.17342 1.00000
  Pm5 Pm 0.80452 0.74487 0.54938 1.00000
  Pm6 Pm 0.19548 0.25513 0.45062 1.00000
  Pm7 Pm 0.19548 0.74487 0.94035 1.00000
  Pm8 Pm 0.80452 0.25513 0.05965 1.00000
  Pm9 Pm 0.71951 0.39221 0.67271 1.00000
  Pm10 Pm 0.28049 0.60779 0.32729 1.00000
  Pm11 Pm 0.28049 0.95320 0.67271 1.00000
  Pm12 Pm 0.71951 0.04680 0.32729 1.00000
  Al1 Al 0.50000 0.37256 0.87256 1.00000
  Al2 Al 0.50000 0.62744 0.12744 1.00000
  Al3 Al 0.63664 0.00000 0.63664 1.00000
  Al4 Al 0.36336 1.00000 0.36336 1.00000
  Zn1 Zn 0.00000 0.50000 0.50000 1.00000
  Zn2 Zn 0.00000 0.00000 0.00000 1.00000
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