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Pm3Sm4

Alexandria ALEX

Alex-ID: agm009934294 · Space group: C2/m (#12)

Basic Information

Formula
Pm3Sm4
Alex-ID
agm009934294
Elements
2
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
237.88
ų
Cell a
8.1442
Å
Cell b
8.1442
Å
Cell c
8.8978
Å
α angle
68.65
°
β angle
111.35
°
γ angle
154.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3Sm4
Pm
3.00 · 42.9%
Sm
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0161
eV/atom
Formation energy
0.0144
eV/atom
Corrected total energy
-33.0452
eV
Raw total energy
-33.0452
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.7355
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4_33_spg2

Decomposition

PmSm2 Pm

Computed at

2025-04-18 21:50:54

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: agm009934294).

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 agm009934294
data_agm009934294
_cell_length_a     8.14416
_cell_length_b     8.14416
_cell_length_c     8.89776
_cell_angle_alpha  68.65480
_cell_angle_beta   111.34520
_cell_angle_gamma  154.24625
_cell_volume       237.88425
_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 0.00000 0.00000 0.50000 1.00000
  Pm2 Pm 0.85740 0.14260 0.07162 1.00000
  Pm3 Pm 0.14260 0.85740 0.92838 1.00000
  Sm1 Sm 0.71464 0.28536 0.64286 1.00000
  Sm2 Sm 0.28536 0.71464 0.35714 1.00000
  Sm3 Sm 0.42831 0.57169 0.78531 1.00000
  Sm4 Sm 0.57169 0.42831 0.21469 1.00000
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