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Pm2Sm3

Alexandria ALEX

Alex-ID: agm014016607 · Space group: P-3m1 (#164)

Basic Information

Formula
Pm2Sm3
Alex-ID
agm014016607
Elements
2
Sites
5
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
170.12
ų
Cell a
3.6517
Å
Cell b
3.6517
Å
Cell c
14.7309
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2Sm3
Pm
2.00 · 40.0%
Sm
3.00 · 60.0%

Energy & Stability

Energy above hull
0.0162
eV/atom
Formation energy
0.0145
eV/atom
Corrected total energy
-23.5995
eV
Raw total energy
-23.5995
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.5446
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3_642_spg164

Decomposition

PmSm2 Pm

Computed at

2025-04-14 12:20:40

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: agm014016607).

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 agm014016607
data_agm014016607
_cell_length_a     3.65168
_cell_length_b     3.65168
_cell_length_c     14.73086
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       170.11538
_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 0.10037 1.00000
  Pm2 Pm 0.33333 0.66667 0.89963 1.00000
  Sm1 Sm 0.00000 0.00000 0.50000 1.00000
  Sm2 Sm 0.66667 0.33333 0.69910 1.00000
  Sm3 Sm 0.33333 0.66667 0.30090 1.00000
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