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Pm5Sm3Sc

Alexandria ALEX

Alex-ID: agm003564201 · Space group: C2/m (#12)

Basic Information

Formula
Pm5Sm3Sc
Alex-ID
agm003564201
Elements
3
Sites
18
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
677.22
ų
Cell a
8.0988
Å
Cell b
8.0988
Å
Cell c
11.4725
Å
α angle
72.11
°
β angle
72.11
°
γ angle
90.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm5Sm3Sc
Pm
10.00 · 55.6%
Sm
6.00 · 33.3%
Sc
2.00 · 11.1%

Energy & Stability

Energy above hull
0.5624
eV/atom
Formation energy
0.5614
eV/atom
Corrected total energy
-78.4044
eV
Raw total energy
-78.4044
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0114
eV
DOS at Fermi level
28.4387
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB3C5_221_spg12

Decomposition

Pm PmSm2 Sc

Computed at

2022-03-25 06:22:39.300560

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: agm003564201).

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 agm003564201
data_agm003564201
_cell_length_a     8.09884
_cell_length_b     8.09884
_cell_length_c     11.47254
_cell_angle_alpha  72.11267
_cell_angle_beta   72.11267
_cell_angle_gamma  90.40975
_cell_volume       677.21536
_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 0.95103 0.42098 0.35281 1.00000
  Pm2 Pm 0.25351 0.74649 0.00000 1.00000
  Pm3 Pm 0.69485 0.69485 0.09248 1.00000
  Pm4 Pm 0.45898 0.45898 0.38539 1.00000
  Pm5 Pm 0.54102 0.54102 0.61461 1.00000
  Pm6 Pm 0.30515 0.30515 0.90752 1.00000
  Pm7 Pm 0.42098 0.95103 0.35281 1.00000
  Pm8 Pm 0.74649 0.25351 0.00000 1.00000
  Pm9 Pm 0.04897 0.57902 0.64719 1.00000
  Pm10 Pm 0.57902 0.04897 0.64719 1.00000
  Sm1 Sm 0.62136 0.62136 0.84302 1.00000
  Sm2 Sm 0.80080 0.80080 0.33728 1.00000
  Sm3 Sm 0.00000 0.00000 0.00000 1.00000
  Sm4 Sm 0.00000 0.00000 0.50000 1.00000
  Sm5 Sm 0.37864 0.37864 0.15698 1.00000
  Sm6 Sm 0.19920 0.19920 0.66272 1.00000
  Sc1 Sc 0.90513 0.90513 0.79699 1.00000
  Sc2 Sc 0.09487 0.09487 0.20301 1.00000
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