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SrPr3Sm2

Alexandria ALEX

Alex-ID: agm017703957 · Space group: C2/c (#15)

Basic Information

Formula
SrPr3Sm2
Alex-ID
agm017703957
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
448.55
ų
Cell a
9.9497
Å
Cell b
9.9497
Å
Cell c
6.4597
Å
α angle
89.93
°
β angle
90.07
°
γ angle
135.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrPr3Sm2
Sr
2.00 · 16.7%
Pr
6.00 · 50.0%
Sm
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0878
eV/atom
Formation energy
0.0862
eV/atom
Corrected total energy
-49.9425
eV
Raw total energy
-49.9425
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0226
eV
DOS at Fermi level
19.2540
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_1770_spg63

Decomposition

PrSm4 Sr Pr

Computed at

2025-04-14 08:50:00

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: agm017703957).

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 agm017703957
data_agm017703957
_cell_length_a     9.94973
_cell_length_b     9.94973
_cell_length_c     6.45966
_cell_angle_alpha  89.93462
_cell_angle_beta   90.06538
_cell_angle_gamma  135.45924
_cell_volume       448.54751
_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
  Sr1 Sr 0.87300 0.87300 0.75000 1.00000
  Sr2 Sr 0.12700 0.12700 0.25000 1.00000
  Pr1 Pr 0.61199 0.61199 0.25000 1.00000
  Pr2 Pr 0.38801 0.38801 0.75000 1.00000
  Pr3 Pr 0.04280 0.69562 0.41057 1.00000
  Pr4 Pr 0.69562 0.04280 0.08943 1.00000
  Pr5 Pr 0.30438 0.95720 0.91057 1.00000
  Pr6 Pr 0.95720 0.30438 0.58943 1.00000
  Sm1 Sm 0.78896 0.45181 0.92466 1.00000
  Sm2 Sm 0.54819 0.21104 0.42466 1.00000
  Sm3 Sm 0.45181 0.78896 0.57534 1.00000
  Sm4 Sm 0.21104 0.54819 0.07534 1.00000
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