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Pr2Sc2Ti5

Alexandria ALEX

Alex-ID: agm010039010 · Space group: C2/m (#12)

Basic Information

Formula
Pr2Sc2Ti5
Alex-ID
agm010039010
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
201.59
ų
Cell a
5.8008
Å
Cell b
5.8008
Å
Cell c
7.7084
Å
α angle
79.39
°
β angle
79.39
°
γ angle
52.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2Sc2Ti5
Pr
2.00 · 22.2%
Sc
2.00 · 22.2%
Ti
5.00 · 55.6%

Energy & Stability

Energy above hull
0.2590
eV/atom
Formation energy
0.2590
eV/atom
Corrected total energy
-59.3747
eV
Raw total energy
-59.3747
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0031
eV
DOS at Fermi level
12.6230
Total magnetisation
1.9539
μB

Additional Information

Prototype ID

A2B2C5_896_spg12

Decomposition

Pr Sc Ti

Computed at

2024-06-01 13:27:28.510079

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: agm010039010).

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 agm010039010
data_agm010039010
_cell_length_a     5.80083
_cell_length_b     5.80083
_cell_length_c     7.70841
_cell_angle_alpha  79.38836
_cell_angle_beta   79.38836
_cell_angle_gamma  52.57135
_cell_volume       201.58956
_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 0.65357 0.65357 0.05213 1.00000
  Pr2 Pr 0.34643 0.34643 0.94787 1.00000
  Sc1 Sc 0.40355 0.40355 0.38106 1.00000
  Sc2 Sc 0.59645 0.59645 0.61894 1.00000
  Ti1 Ti 0.90314 0.90314 0.64924 1.00000
  Ti2 Ti 0.09686 0.09686 0.35076 1.00000
  Ti3 Ti 0.17688 0.17688 0.67315 1.00000
  Ti4 Ti 0.82312 0.82312 0.32685 1.00000
  Ti5 Ti 0.00000 0.00000 0.00000 1.00000
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