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Pr2Sm3Pt2

Alexandria ALEX

Alex-ID: agm003309481 · Space group: C2/m (#12)

Basic Information

Formula
Pr2Sm3Pt2
Alex-ID
agm003309481
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
203.39
ų
Cell a
3.8678
Å
Cell b
6.6034
Å
Cell c
9.2879
Å
α angle
115.03
°
β angle
90.00
°
γ angle
107.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2Sm3Pt2
Pr
2.00 · 28.6%
Sm
3.00 · 42.9%
Pt
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0166
eV/atom
Formation energy
-0.6926
eV/atom
Corrected total energy
-40.7626
eV
Raw total energy
-40.7626
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.5451
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

A2B2C3_100_spg12

Decomposition

Pr7Pt3 Sm2Pt Pr

Computed at

2022-02-03 20:57:02.269100

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: agm003309481).

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 agm003309481
data_agm003309481
_cell_length_a     3.86780
_cell_length_b     6.60340
_cell_length_c     9.28786
_cell_angle_alpha  115.03404
_cell_angle_beta   90.00000
_cell_angle_gamma  107.02952
_cell_volume       203.39492
_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 0.83811 0.67622 0.18793 1.00000
  Pr2 Pr 0.16189 0.32378 0.81207 1.00000
  Sm1 Sm 0.50000 0.00000 0.00000 1.00000
  Sm2 Sm 0.61617 0.23234 0.43486 1.00000
  Sm3 Sm 0.38383 0.76766 0.56514 1.00000
  Pt1 Pt 0.83126 0.66252 0.76066 1.00000
  Pt2 Pt 0.16874 0.33748 0.23934 1.00000
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