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Pm5Sm

Alexandria ALEX

Alex-ID: agm010177438 · Space group: P-3m1 (#164)

Basic Information

Formula
Pm5Sm
Alex-ID
agm010177438
Elements
2
Sites
6
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
205.78
ų
Cell a
3.6448
Å
Cell b
3.6448
Å
Cell c
17.8868
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm5Sm
Pm
5.00 · 83.3%
Sm
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0135
eV/atom
Formation energy
0.0130
eV/atom
Corrected total energy
-28.3987
eV
Raw total energy
-28.3987
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0068
eV
DOS at Fermi level
8.9561
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5_683_spg8

Decomposition

PmSm2 Pm

Computed at

2024-04-23 17:21:59.503103

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: agm010177438).

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 agm010177438
data_agm010177438
_cell_length_a     3.64476
_cell_length_b     3.64476
_cell_length_c     17.88678
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       205.77835
_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 0.66667 0.33333 0.33384 1.00000
  Pm2 Pm 0.33333 0.66667 0.16686 1.00000
  Pm3 Pm 0.00000 0.00000 0.00000 1.00000
  Pm4 Pm 0.66667 0.33333 0.83314 1.00000
  Pm5 Pm 0.33333 0.66667 0.66616 1.00000
  Sm1 Sm 0.00000 0.00000 0.50000 1.00000
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