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Pm12Pr7Al

Alexandria ALEX

Alex-ID: agm005809696 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
Pm12Pr7Al
Alex-ID
agm005809696
Elements
3
Sites
20
Space group
R-3 (#148)
Crystal system
trigonal
Volume
695.65
ų
Cell a
8.8608
Å
Cell b
8.8608
Å
Cell c
8.8608
Å
α angle
90.33
°
β angle
90.33
°
γ angle
90.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm12Pr7Al
Pm
12.00 · 60.0%
Pr
7.00 · 35.0%
Al
1.00 · 5.0%

Energy & Stability

Energy above hull
0.2102
eV/atom
Formation energy
0.1675
eV/atom
Corrected total energy
-90.8900
eV
Raw total energy
-90.8900
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
29.0069
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB7C12_23_spg148

Decomposition

Pm2Pr Pr PmAl

Computed at

2023-07-15 12:05:24.342797

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: agm005809696).

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 agm005809696
data_agm005809696
_cell_length_a     8.86075
_cell_length_b     8.86075
_cell_length_c     8.86076
_cell_angle_alpha  90.33431
_cell_angle_beta   90.33431
_cell_angle_gamma  90.33432
_cell_volume       695.64848
_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 0.02913 0.33017 0.94165 1.00000
  Pm2 Pm 0.66983 0.05835 0.97087 1.00000
  Pm3 Pm 0.43375 0.11770 0.37043 1.00000
  Pm4 Pm 0.88230 0.62957 0.56625 1.00000
  Pm5 Pm 0.05835 0.97087 0.66983 1.00000
  Pm6 Pm 0.62957 0.56625 0.88230 1.00000
  Pm7 Pm 0.37043 0.43375 0.11770 1.00000
  Pm8 Pm 0.94165 0.02913 0.33017 1.00000
  Pm9 Pm 0.11770 0.37043 0.43375 1.00000
  Pm10 Pm 0.56625 0.88230 0.62957 1.00000
  Pm11 Pm 0.33017 0.94165 0.02913 1.00000
  Pm12 Pm 0.97087 0.66983 0.05835 1.00000
  Pr1 Pr 0.24718 0.64981 0.77837 1.00000
  Pr2 Pr 0.35019 0.22163 0.75282 1.00000
  Pr3 Pr 0.22163 0.75282 0.35019 1.00000
  Pr4 Pr 0.50000 0.50000 0.50000 1.00000
  Pr5 Pr 0.77837 0.24718 0.64981 1.00000
  Pr6 Pr 0.64981 0.77837 0.24718 1.00000
  Pr7 Pr 0.75282 0.35019 0.22163 1.00000
  Al1 Al 0.00000 0.00000 0.00000 1.00000
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