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CeHf3Co2

Alexandria ALEX

Alex-ID: agm071880717 · Space group: P6/mmm (#191)

Alexandria Database API

Basic Information

Formula
CeHf3Co2
Alex-ID
agm071880717
Elements
3
Sites
6
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
125.03
ų
Cell a
6.5415
Å
Cell b
6.5415
Å
Cell c
3.3740
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeHf3Co2
Ce
1.00 · 16.7%
Hf
3.00 · 50.0%
Co
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1661
eV/atom
Formation energy
-0.1293
eV/atom
Corrected total energy
-50.8176
eV
Raw total energy
-50.8176
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0142
eV
DOS at Fermi level
10.4792
Total magnetisation
1.2106
μB

Additional Information

Prototype ID

AB2C3_1_spg191

Decomposition

Hf2Co HfCo Ce

Computed at

2024-09-13 13:12:26.849205

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: agm071880717).

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 agm071880717
data_agm071880717
_cell_length_a     6.54145
_cell_length_b     6.54145
_cell_length_c     3.37399
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       125.03256
_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
  Ce1 Ce 0.00000 0.00000 0.00000 1.00000
  Hf1 Hf 0.50000 0.00000 0.50000 1.00000
  Hf2 Hf 0.50000 0.50000 0.50000 1.00000
  Hf3 Hf 0.00000 0.50000 0.50000 1.00000
  Co1 Co 0.66667 0.33333 0.00000 1.00000
  Co2 Co 0.33333 0.66667 0.00000 1.00000
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