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CaHf2Cr

Alexandria ALEX

Alex-ID: agm002811384 · Space group: Fd-3m (#227)

Basic Information

Formula
CaHf2Cr
Alex-ID
agm002811384
Elements
3
Sites
8
Space group
Fd-3m (#227)
Crystal system
cubic
Volume
270.01
ų
Cell a
7.2576
Å
Cell b
7.2576
Å
Cell c
7.2536
Å
α angle
59.98
°
β angle
59.98
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaHf2Cr
Cr
2.00 · 25.0%
Ca
2.00 · 25.0%
Hf
4.00 · 50.0%

Energy & Stability

Energy above hull
1.3215
eV/atom
Formation energy
1.2762
eV/atom
Corrected total energy
-52.8553
eV
Raw total energy
-52.8553
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.9654
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_49_spg227

Decomposition

Ca HfCr2 Hf

Computed at

2017-01-24 23:17:27

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: agm002811384).

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 agm002811384
data_agm002811384
_cell_length_a     7.25763
_cell_length_b     7.25763
_cell_length_c     7.25358
_cell_angle_alpha  59.98153
_cell_angle_beta   59.98153
_cell_angle_gamma  90.00000
_cell_volume       270.01291
_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
  Cr1 Cr 0.00000 0.00000 0.00000 1.00000
  Cr2 Cr 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 0.87500 0.12500 0.25000 1.00000
  Hf2 Hf 0.87500 0.62500 0.25000 1.00000
  Hf3 Hf 0.37500 0.12500 0.75000 1.00000
  Hf4 Hf 0.87500 0.12500 0.75000 1.00000
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