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HfScFe

Alexandria ALEX

Alex-ID: agm005662685 · Space group: C2/m (#12)

Basic Information

Formula
HfScFe
Alex-ID
agm005662685
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
110.55
ų
Cell a
3.2206
Å
Cell b
5.6480
Å
Cell c
6.7447
Å
α angle
72.42
°
β angle
76.17
°
γ angle
73.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HfScFe
Hf
2.00 · 33.3%
Sc
2.00 · 33.3%
Fe
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1074
eV/atom
Formation energy
-0.1073
eV/atom
Corrected total energy
-50.1394
eV
Raw total energy
-50.1394
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0122
eV
DOS at Fermi level
7.0707
Total magnetisation
0.0012
μB

Additional Information

Prototype ID

ABC_51_spg12

Decomposition

Sc HfFe

Computed at

2023-06-19 12:22:40.606414

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: agm005662685).

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 agm005662685
data_agm005662685
_cell_length_a     3.22061
_cell_length_b     5.64796
_cell_length_c     6.74471
_cell_angle_alpha  72.42477
_cell_angle_beta   76.16963
_cell_angle_gamma  73.48349
_cell_volume       110.54596
_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 0.21724 0.62224 0.82017 1.00000
  Hf2 Hf 0.40176 0.03630 0.03811 1.00000
  Sc1 Sc 0.96766 0.57694 0.36359 1.00000
  Sc2 Sc 0.65134 0.08159 0.49470 1.00000
  Fe1 Fe 0.93875 0.25659 0.74354 1.00000
  Fe2 Fe 0.68025 0.40195 0.11475 1.00000
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