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Pr7HfSc2

Alexandria ALEX

Alex-ID: agm012489149 · Space group: C2/m (#12)

Basic Information

Formula
Pr7HfSc2
Alex-ID
agm012489149
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
323.77
ų
Cell a
6.7209
Å
Cell b
6.7209
Å
Cell c
13.7355
Å
α angle
85.59
°
β angle
85.59
°
γ angle
31.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr7HfSc2
Pr
7.00 · 70.0%
Hf
1.00 · 10.0%
Sc
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1056
eV/atom
Formation energy
0.1040
eV/atom
Corrected total energy
-55.0641
eV
Raw total energy
-55.0641
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.1908
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB2C7_746_spg2

Decomposition

Hf2Sc Pr Sc

Computed at

2024-07-13 09:50:33.286227

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: agm012489149).

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 agm012489149
data_agm012489149
_cell_length_a     6.72089
_cell_length_b     6.72089
_cell_length_c     13.73550
_cell_angle_alpha  85.59124
_cell_angle_beta   85.59124
_cell_angle_gamma  31.56792
_cell_volume       323.76693
_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 0.21755 0.21755 0.11106 1.00000
  Pr2 Pr 0.78245 0.78245 0.88894 1.00000
  Pr3 Pr 0.36375 0.36375 0.66899 1.00000
  Pr4 Pr 0.63625 0.63625 0.33101 1.00000
  Pr5 Pr 0.07522 0.07522 0.76408 1.00000
  Pr6 Pr 0.92478 0.92478 0.23592 1.00000
  Pr7 Pr 0.50000 0.50000 0.00000 1.00000
  Hf1 Hf 0.00000 0.00000 0.50000 1.00000
  Sc1 Sc 0.32461 0.32461 0.43233 1.00000
  Sc2 Sc 0.67539 0.67539 0.56767 1.00000
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