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Pm2Sc13

Alexandria ALEX

Alex-ID: agm003285986 · Space group: P-1 (#2)

Basic Information

Formula
Pm2Sc13
Alex-ID
agm003285986
Elements
2
Sites
15
Space group
P-1 (#2)
Crystal system
triclinic
Volume
382.97
ų
Cell a
6.1098
Å
Cell b
8.3135
Å
Cell c
8.3619
Å
α angle
113.54
°
β angle
80.85
°
γ angle
98.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2Sc13
Pm
2.00 · 13.3%
Sc
13.00 · 86.7%

Energy & Stability

Energy above hull
0.0640
eV/atom
Formation energy
0.0640
eV/atom
Corrected total energy
-90.8518
eV
Raw total energy
-90.8518
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
24.1108
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

A2B13_9_spg2

Decomposition

Sc Pm

Computed at

2022-01-16 13:20:48.184288

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: agm003285986).

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 agm003285986
data_agm003285986
_cell_length_a     6.10981
_cell_length_b     8.31352
_cell_length_c     8.36187
_cell_angle_alpha  113.53892
_cell_angle_beta   80.85342
_cell_angle_gamma  98.18825
_cell_volume       382.97475
_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 0.91351 0.80818 0.57568 1.00000
  Pm2 Pm 0.08649 0.19182 0.42432 1.00000
  Sc1 Sc 0.71047 0.61994 0.01495 1.00000
  Sc2 Sc 0.28953 0.38006 0.98505 1.00000
  Sc3 Sc 0.00000 0.00000 0.00000 1.00000
  Sc4 Sc 0.35517 0.05779 0.66815 1.00000
  Sc5 Sc 0.64483 0.94221 0.33185 1.00000
  Sc6 Sc 0.10824 0.55404 0.74674 1.00000
  Sc7 Sc 0.89176 0.44596 0.25326 1.00000
  Sc8 Sc 0.39618 0.59810 0.39472 1.00000
  Sc9 Sc 0.60382 0.40190 0.60528 1.00000
  Sc10 Sc 0.48706 0.82658 0.84602 1.00000
  Sc11 Sc 0.51294 0.17342 0.15398 1.00000
  Sc12 Sc 0.81483 0.22539 0.82670 1.00000
  Sc13 Sc 0.18517 0.77461 0.17330 1.00000
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