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PmSc5

Alexandria ALEX

Alex-ID: agm005546427 · Space group: Cm (#8)

Basic Information

Formula
PmSc5
Alex-ID
agm005546427
Elements
2
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
156.37
ų
Cell a
3.3866
Å
Cell b
6.2630
Å
Cell c
8.9209
Å
α angle
59.32
°
β angle
79.06
°
γ angle
74.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmSc5
Pm
1.00 · 16.7%
Sc
5.00 · 83.3%

Energy & Stability

Energy above hull
0.0261
eV/atom
Formation energy
0.0261
eV/atom
Corrected total energy
-36.2517
eV
Raw total energy
-36.2517
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0497
eV
DOS at Fermi level
10.8034
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5_238_spg8

Decomposition

Sc Pm

Computed at

2023-05-29 06:43:20.843754

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: agm005546427).

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 agm005546427
data_agm005546427
_cell_length_a     3.38658
_cell_length_b     6.26304
_cell_length_c     8.92094
_cell_angle_alpha  59.32304
_cell_angle_beta   79.05825
_cell_angle_gamma  74.31416
_cell_volume       156.36836
_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 0.28063 0.50003 0.93872 1.00000
  Sc1 Sc 0.00249 0.98577 0.00925 1.00000
  Sc2 Sc 0.33317 0.99582 0.33784 1.00000
  Sc3 Sc 0.66154 0.01798 0.65894 1.00000
  Sc4 Sc 0.60834 0.49747 0.28585 1.00000
  Sc5 Sc 0.94717 0.50293 0.60273 1.00000
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