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CaHf2Sc

Alexandria ALEX

Alex-ID: agm002812427 · Space group: I-42d (#122)

Basic Information

Formula
CaHf2Sc
Alex-ID
agm002812427
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
208.69
ų
Cell a
4.3369
Å
Cell b
4.3369
Å
Cell c
11.5117
Å
α angle
79.14
°
β angle
79.14
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaHf2Sc
Sc
2.00 · 25.0%
Ca
2.00 · 25.0%
Hf
4.00 · 50.0%

Energy & Stability

Energy above hull
0.7392
eV/atom
Formation energy
0.7311
eV/atom
Corrected total energy
-50.6323
eV
Raw total energy
-50.6323
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0057
eV
DOS at Fermi level
13.2177
Total magnetisation
2.3683
μB

Additional Information

Prototype ID

ABC2_234_spg122

Decomposition

Hf2Sc Ca

Computed at

2017-01-24 23:43:26

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: agm002812427).

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 agm002812427
data_agm002812427
_cell_length_a     4.33687
_cell_length_b     4.33687
_cell_length_c     11.51174
_cell_angle_alpha  79.14249
_cell_angle_beta   79.14249
_cell_angle_gamma  90.00000
_cell_volume       208.69421
_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
  Sc1 Sc 0.00000 0.00000 0.00000 1.00000
  Sc2 Sc 0.75000 0.25000 0.50000 1.00000
  Ca1 Ca 0.50000 0.50000 0.00000 1.00000
  Ca2 Ca 0.25000 0.75000 0.50000 1.00000
  Hf1 Hf 0.11517 0.12500 0.25000 1.00000
  Hf2 Hf 0.63483 0.62500 0.25000 1.00000
  Hf3 Hf 0.37500 0.88483 0.75000 1.00000
  Hf4 Hf 0.87500 0.36517 0.75000 1.00000
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