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Pm4Pr7Sc

Alexandria ALEX

Alex-ID: agm003668029 · Space group: C2/m (#12)

Basic Information

Formula
Pm4Pr7Sc
Alex-ID
agm003668029
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
423.57
ų
Cell a
5.7637
Å
Cell b
9.8703
Å
Cell c
9.7207
Å
α angle
54.25
°
β angle
72.75
°
γ angle
73.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm4Pr7Sc
Pm
4.00 · 33.3%
Pr
7.00 · 58.3%
Sc
1.00 · 8.3%

Energy & Stability

Energy above hull
0.2340
eV/atom
Formation energy
0.2324
eV/atom
Corrected total energy
-56.0322
eV
Raw total energy
-56.0322
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0065
eV
DOS at Fermi level
18.2058
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C7_93_spg12

Decomposition

Pm2Pr Pr Sc

Computed at

2022-04-27 15:14:45.972318

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: agm003668029).

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 agm003668029
data_agm003668029
_cell_length_a     5.76368
_cell_length_b     9.87031
_cell_length_c     9.72073
_cell_angle_alpha  54.24981
_cell_angle_beta   72.75470
_cell_angle_gamma  73.02403
_cell_volume       423.56583
_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 0.52963 0.30058 0.64016 1.00000
  Pm2 Pm 0.47037 0.69942 0.35984 1.00000
  Pm3 Pm 0.68192 0.77840 0.85775 1.00000
  Pm4 Pm 0.31808 0.22160 0.14225 1.00000
  Pr1 Pr 0.83828 0.90234 0.42109 1.00000
  Pr2 Pr 0.16172 0.09766 0.57891 1.00000
  Pr3 Pr 0.10193 0.57883 0.21730 1.00000
  Pr4 Pr 0.89807 0.42117 0.78270 1.00000
  Pr5 Pr 0.30052 0.64830 0.75067 1.00000
  Pr6 Pr 0.50000 0.00000 0.00000 1.00000
  Pr7 Pr 0.69948 0.35170 0.24933 1.00000
  Sc1 Sc 0.00000 0.00000 0.00000 1.00000
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