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PrSm2Pt

Alexandria ALEX

Alex-ID: agm005690961 · Space group: Pnma (#62)

Basic Information

Formula
PrSm2Pt
Alex-ID
agm005690961
Elements
3
Sites
16
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
478.83
ų
Cell a
6.6688
Å
Cell b
7.2410
Å
Cell c
9.9160
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrSm2Pt
Pr
4.00 · 25.0%
Sm
8.00 · 50.0%
Pt
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0061
eV/atom
Formation energy
-0.6236
eV/atom
Corrected total energy
-91.2535
eV
Raw total energy
-91.2535
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0117
eV
DOS at Fermi level
15.7936
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_6950_spg62

Decomposition

Sm2Pt Pr

Computed at

2023-07-13 08:23:46.455067

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: agm005690961).

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 agm005690961
data_agm005690961
_cell_length_a     6.66878
_cell_length_b     7.24104
_cell_length_c     9.91595
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       478.83010
_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
  Pr1 Pr 0.63706 0.52547 0.25000 1.00000
  Pr2 Pr 0.86294 0.02547 0.25000 1.00000
  Pr3 Pr 0.36294 0.47453 0.75000 1.00000
  Pr4 Pr 0.13706 0.97453 0.75000 1.00000
  Sm1 Sm 0.17212 0.67825 0.06202 1.00000
  Sm2 Sm 0.32788 0.17825 0.43798 1.00000
  Sm3 Sm 0.82788 0.32175 0.56202 1.00000
  Sm4 Sm 0.67212 0.82175 0.93798 1.00000
  Sm5 Sm 0.82788 0.32175 0.93798 1.00000
  Sm6 Sm 0.67212 0.82175 0.56202 1.00000
  Sm7 Sm 0.17212 0.67825 0.43798 1.00000
  Sm8 Sm 0.32788 0.17825 0.06202 1.00000
  Pt1 Pt 0.06967 0.38466 0.25000 1.00000
  Pt2 Pt 0.43033 0.88466 0.25000 1.00000
  Pt3 Pt 0.93033 0.61534 0.75000 1.00000
  Pt4 Pt 0.56967 0.11534 0.75000 1.00000
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