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Pm5Pr8Sc

Alexandria ALEX

Alex-ID: agm006106959 · Space group: I-4 (#82)

Basic Information

Formula
Pm5Pr8Sc
Alex-ID
agm006106959
Elements
3
Sites
14
Space group
I-4 (#82)
Crystal system
tetragonal
Volume
496.36
ų
Cell a
8.6415
Å
Cell b
8.6415
Å
Cell c
8.6415
Å
α angle
110.42
°
β angle
107.59
°
γ angle
110.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm5Pr8Sc
Pm
5.00 · 35.7%
Pr
8.00 · 57.1%
Sc
1.00 · 7.1%

Energy & Stability

Energy above hull
0.2491
eV/atom
Formation energy
0.2474
eV/atom
Corrected total energy
-64.8921
eV
Raw total energy
-64.8921
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
21.5397
Total magnetisation
0.0011
μB

Additional Information

Prototype ID

AB5C8_5_spg82

Decomposition

Pm2Pr Pr Sc

Computed at

2023-08-13 18:46:46.110060

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: agm006106959).

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 agm006106959
data_agm006106959
_cell_length_a     8.64150
_cell_length_b     8.64148
_cell_length_c     8.64150
_cell_angle_alpha  110.41845
_cell_angle_beta   107.59319
_cell_angle_gamma  110.41830
_cell_volume       496.35799
_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 0.02297 0.30825 0.12649 1.00000
  Pm2 Pm 0.87351 0.89648 0.18177 1.00000
  Pm3 Pm 0.81824 0.69175 0.71472 1.00000
  Pm4 Pm 0.50000 0.00000 0.50000 1.00000
  Pm5 Pm 0.28528 0.10352 0.97703 1.00000
  Pr1 Pr 0.17092 0.72609 0.06152 1.00000
  Pr2 Pr 0.93848 0.10940 0.66457 1.00000
  Pr3 Pr 0.74144 0.26449 0.34446 1.00000
  Pr4 Pr 0.65554 0.39698 0.92002 1.00000
  Pr5 Pr 0.52304 0.60302 0.25856 1.00000
  Pr6 Pr 0.55517 0.89060 0.82908 1.00000
  Pr7 Pr 0.33543 0.27391 0.44483 1.00000
  Pr8 Pr 0.07998 0.73551 0.47696 1.00000
  Sc1 Sc 0.25000 0.50000 0.75000 1.00000
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