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Pm8PrSc5

Alexandria ALEX

Alex-ID: agm006106942 · Space group: C2 (#5)

Basic Information

Formula
Pm8PrSc5
Alex-ID
agm006106942
Elements
3
Sites
14
Space group
C2 (#5)
Crystal system
monoclinic
Volume
437.66
ų
Cell a
8.4385
Å
Cell b
8.2672
Å
Cell c
8.4373
Å
α angle
116.05
°
β angle
100.15
°
γ angle
113.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm8PrSc5
Pm
8.00 · 57.1%
Pr
1.00 · 7.1%
Sc
5.00 · 35.7%

Energy & Stability

Energy above hull
0.2015
eV/atom
Formation energy
0.2008
eV/atom
Corrected total energy
-71.6353
eV
Raw total energy
-71.6353
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0138
eV
DOS at Fermi level
20.4851
Total magnetisation
0.0007
μB

Additional Information

Prototype ID

AB5C8_130_spg5

Decomposition

Pm Pm2Pr Sc

Computed at

2023-08-11 08:00:16.842254

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: agm006106942).

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 agm006106942
data_agm006106942
_cell_length_a     8.43848
_cell_length_b     8.26725
_cell_length_c     8.43728
_cell_angle_alpha  116.05292
_cell_angle_beta   100.15046
_cell_angle_gamma  113.66083
_cell_volume       437.65764
_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 0.12310 0.65571 0.92764 1.00000
  Pm2 Pm 0.90392 0.10923 0.63360 1.00000
  Pm3 Pm 0.74586 0.24184 0.31216 1.00000
  Pm4 Pm 0.70909 0.36441 0.91014 1.00000
  Pm5 Pm 0.54597 0.63594 0.34450 1.00000
  Pm6 Pm 0.52445 0.89092 0.79505 1.00000
  Pm7 Pm 0.27206 0.34458 0.46731 1.00000
  Pm8 Pm 0.07044 0.75846 0.50423 1.00000
  Pr1 Pr 0.41420 0.49859 0.91423 1.00000
  Sc1 Sc 0.06458 0.35034 0.11271 1.00000
  Sc2 Sc 0.92146 0.88723 0.17206 1.00000
  Sc3 Sc 0.76237 0.64969 0.71417 1.00000
  Sc4 Sc 0.40755 0.00022 0.40764 1.00000
  Sc5 Sc 0.28495 0.11283 0.03457 1.00000
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