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HfSc2Pa

Alexandria ALEX

Alex-ID: agm005696736 · Space group: C2/m (#12)

Basic Information

Formula
HfSc2Pa
Alex-ID
agm005696736
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
192.14
ų
Cell a
3.2042
Å
Cell b
5.5480
Å
Cell c
11.4326
Å
α angle
98.70
°
β angle
90.02
°
γ angle
106.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HfSc2Pa
Hf
2.00 · 25.0%
Sc
4.00 · 50.0%
Pa
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0655
eV/atom
Formation energy
0.0614
eV/atom
Corrected total energy
-63.7392
eV
Raw total energy
-63.7392
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0267
eV
DOS at Fermi level
11.9441
Total magnetisation
0.0023
μB

Additional Information

Prototype ID

ABC2_4730_spg12

Decomposition

Hf2Sc Sc Pa

Computed at

2023-07-14 17:32:01.696515

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: agm005696736).

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 agm005696736
data_agm005696736
_cell_length_a     3.20421
_cell_length_b     5.54799
_cell_length_c     11.43263
_cell_angle_alpha  98.70451
_cell_angle_beta   90.02146
_cell_angle_gamma  106.77677
_cell_volume       192.13666
_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
  Hf1 Hf 0.12087 0.24141 0.19286 1.00000
  Hf2 Hf 0.87913 0.75859 0.80714 1.00000
  Sc1 Sc 0.13102 0.26293 0.69578 1.00000
  Sc2 Sc 0.86898 0.73707 0.30422 1.00000
  Sc3 Sc 0.62273 0.24531 0.43447 1.00000
  Sc4 Sc 0.37727 0.75469 0.56553 1.00000
  Pa1 Pa 0.62540 0.25125 0.94328 1.00000
  Pa2 Pa 0.37460 0.74875 0.05672 1.00000
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