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Pm4Sm3

Alexandria ALEX

Alex-ID: agm007887928 · Space group: C2/m (#12)

Basic Information

Formula
Pm4Sm3
Alex-ID
agm007887928
Elements
2
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
238.65
ų
Cell a
6.2985
Å
Cell b
6.2985
Å
Cell c
8.1439
Å
α angle
82.54
°
β angle
82.54
°
γ angle
48.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm4Sm3
Pm
4.00 · 57.1%
Sm
3.00 · 42.9%

Energy & Stability

Energy above hull
0.0156
eV/atom
Formation energy
0.0144
eV/atom
Corrected total energy
-33.0726
eV
Raw total energy
-33.0726
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.1923
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4_26_spg2

Decomposition

PmSm2 Pm

Computed at

2024-05-05 06:04:23.523503

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: agm007887928).

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 agm007887928
data_agm007887928
_cell_length_a     6.29845
_cell_length_b     6.29845
_cell_length_c     8.14391
_cell_angle_alpha  82.54408
_cell_angle_beta   82.54408
_cell_angle_gamma  48.26861
_cell_volume       238.65089
_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 0.14274 0.14274 0.07171 1.00000
  Pm2 Pm 0.85726 0.85726 0.92829 1.00000
  Pm3 Pm 0.28577 0.28577 0.64260 1.00000
  Pm4 Pm 0.71423 0.71423 0.35740 1.00000
  Sm1 Sm 0.00000 0.00000 0.50000 1.00000
  Sm2 Sm 0.42867 0.42867 0.21422 1.00000
  Sm3 Sm 0.57133 0.57133 0.78578 1.00000
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