Navigation

HEAS Data Platform · Materials Science Database

PrSm7Sc2

Alexandria ALEX

Alex-ID: agm003508804 · Space group: Cmmm (#65)

Basic Information

Formula
PrSm7Sc2
Alex-ID
agm003508804
Elements
3
Sites
10
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
386.78
ų
Cell a
5.6471
Å
Cell b
8.8669
Å
Cell c
8.8669
Å
α angle
119.41
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrSm7Sc2
Pr
1.00 · 10.0%
Sm
7.00 · 70.0%
Sc
2.00 · 20.0%

Energy & Stability

Energy above hull
0.6179
eV/atom
Formation energy
0.6160
eV/atom
Corrected total energy
-44.3522
eV
Raw total energy
-44.3522
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0088
eV
DOS at Fermi level
14.1259
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

AB2C7_226_spg65

Decomposition

PrSm4 Sm Sc

Computed at

2022-03-13 07:34:40.588888

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: agm003508804).

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 agm003508804
data_agm003508804
_cell_length_a     5.64709
_cell_length_b     8.86690
_cell_length_c     8.86693
_cell_angle_alpha  119.40639
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       386.78227
_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 0.00000 0.00000 0.00000 1.00000
  Sm1 Sm 0.00000 0.75067 0.24932 1.00000
  Sm2 Sm 0.00000 0.24933 0.75068 1.00000
  Sm3 Sm 0.50000 0.06013 0.30501 1.00000
  Sm4 Sm 0.50000 0.93987 0.69499 1.00000
  Sm5 Sm 0.50000 0.30501 0.06013 1.00000
  Sm6 Sm 0.50000 0.69499 0.93987 1.00000
  Sm7 Sm 0.50000 0.50000 0.50000 1.00000
  Sc1 Sc 0.50000 0.70265 0.29735 1.00000
  Sc2 Sc 0.50000 0.29735 0.70265 1.00000
Get direct link