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Dy8Hf6C

Alexandria ALEX

Alex-ID: agm072383702 · Space group: R-3 (#148)

Basic Information

Formula
Dy8Hf6C
Alex-ID
agm072383702
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
393.22
ų
Cell a
7.6314
Å
Cell b
7.6314
Å
Cell c
7.6314
Å
α angle
72.49
°
β angle
72.49
°
γ angle
72.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy8Hf6C
Dy
8.00 · 53.3%
Hf
6.00 · 40.0%
C
1.00 · 6.7%

Energy & Stability

Energy above hull
0.2059
eV/atom
Formation energy
0.0671
eV/atom
Corrected total energy
-104.7672
eV
Raw total energy
-104.7672
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.0273
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_73_spg148

Decomposition

Hf2C Dy Hf

Computed at

2024-10-05 13:26:40.574999

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: agm072383702).

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 agm072383702
data_agm072383702
_cell_length_a     7.63135
_cell_length_b     7.63135
_cell_length_c     7.63135
_cell_angle_alpha  72.48623
_cell_angle_beta   72.48623
_cell_angle_gamma  72.48623
_cell_volume       393.22052
_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
  Dy1 Dy 0.23666 0.23666 0.23666 1.00000
  Dy2 Dy 0.76334 0.76334 0.76334 1.00000
  Dy3 Dy 0.62357 0.18100 0.44922 1.00000
  Dy4 Dy 0.18100 0.44922 0.62357 1.00000
  Dy5 Dy 0.44922 0.62357 0.18100 1.00000
  Dy6 Dy 0.37643 0.81900 0.55078 1.00000
  Dy7 Dy 0.81900 0.55078 0.37643 1.00000
  Dy8 Dy 0.55078 0.37643 0.81900 1.00000
  Hf1 Hf 0.29211 0.02291 0.91006 1.00000
  Hf2 Hf 0.02291 0.91006 0.29211 1.00000
  Hf3 Hf 0.91006 0.29211 0.02291 1.00000
  Hf4 Hf 0.70789 0.97709 0.08994 1.00000
  Hf5 Hf 0.97709 0.08994 0.70789 1.00000
  Hf6 Hf 0.08994 0.70789 0.97709 1.00000
  C1 C 0.50000 0.50000 0.50000 1.00000
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