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CeHfCu4

Alexandria ALEX

Alex-ID: agm069727643 · Space group: P6/mmm (#191)

Alexandria Database API

Basic Information

Formula
CeHfCu4
Alex-ID
agm069727643
Elements
3
Sites
6
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
102.53
ų
Cell a
4.3180
Å
Cell b
4.3180
Å
Cell c
6.3496
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeHfCu4
Ce
1.00 · 16.7%
Hf
1.00 · 16.7%
Cu
4.00 · 66.7%

Energy & Stability

Energy above hull
0.0173
eV/atom
Formation energy
-0.1006
eV/atom
Corrected total energy
-33.1308
eV
Raw total energy
-33.1308
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0046
eV
DOS at Fermi level
5.9730
Total magnetisation
0.7155
μB

Additional Information

Prototype ID

ABC4_144_spg191

Decomposition

Hf3Cu8 CeCu2 Hf7Cu10

Computed at

2024-10-26 15:37:18.146015

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: agm069727643).

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 agm069727643
data_agm069727643
_cell_length_a     4.31801
_cell_length_b     4.31801
_cell_length_c     6.34958
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       102.52792
_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 0.00000 0.00000 0.50000 1.00000
  Cu1 Cu 0.33333 0.66667 0.29092 1.00000
  Cu2 Cu 0.66667 0.33333 0.70908 1.00000
  Cu3 Cu 0.33333 0.66667 0.70908 1.00000
  Cu4 Cu 0.66667 0.33333 0.29092 1.00000
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