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Pm2(SmPt)5

Alexandria ALEX

Alex-ID: agm003373496 · Space group: C2/m (#12)

Basic Information

Formula
Pm2(SmPt)5
Alex-ID
agm003373496
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
330.81
ų
Cell a
4.0260
Å
Cell b
7.1388
Å
Cell c
12.3741
Å
α angle
103.60
°
β angle
90.00
°
γ angle
106.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2(SmPt)5
Pm
2.00 · 16.7%
Sm
5.00 · 41.7%
Pt
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0487
eV/atom
Formation energy
-0.9612
eV/atom
Corrected total energy
-75.0937
eV
Raw total energy
-75.0937
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.5966
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C5_55_spg12

Decomposition

Sm5Pt3 Pm5Pt3 SmPt

Computed at

2022-02-08 20:49:22.733402

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: agm003373496).

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 agm003373496
data_agm003373496
_cell_length_a     4.02604
_cell_length_b     7.13884
_cell_length_c     12.37412
_cell_angle_alpha  103.60137
_cell_angle_beta   90.00000
_cell_angle_gamma  106.37850
_cell_volume       330.80645
_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 0.04056 0.08112 0.78305 1.00000
  Pm2 Pm 0.95944 0.91888 0.21695 1.00000
  Sm1 Sm 0.50000 0.00000 0.50000 1.00000
  Sm2 Sm 0.65571 0.31141 0.04642 1.00000
  Sm3 Sm 0.74586 0.49173 0.35895 1.00000
  Sm4 Sm 0.25414 0.50827 0.64105 1.00000
  Sm5 Sm 0.34429 0.68859 0.95358 1.00000
  Pt1 Pt 0.11746 0.23493 0.42199 1.00000
  Pt2 Pt 0.70001 0.40003 0.81392 1.00000
  Pt3 Pt 0.29999 0.59997 0.18608 1.00000
  Pt4 Pt 0.88254 0.76507 0.57801 1.00000
  Pt5 Pt 0.00000 0.00000 0.00000 1.00000
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