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Hf3ZrC2

Alexandria ALEX

Alex-ID: agm005698309 · Space group: R-3m (#166)

Basic Information

Formula
Hf3ZrC2
Alex-ID
agm005698309
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
199.90
ų
Cell a
6.6037
Å
Cell b
6.6037
Å
Cell c
6.5232
Å
α angle
59.59
°
β angle
59.59
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf3ZrC2
Hf
6.00 · 50.0%
Zr
2.00 · 16.7%
C
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0399
eV/atom
Formation energy
-0.6538
eV/atom
Corrected total energy
-121.5582
eV
Raw total energy
-121.5582
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.9479
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_243_spg166

Decomposition

Hf3C2 Zr

Computed at

2023-08-07 08:26:30.045433

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: agm005698309).

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 agm005698309
data_agm005698309
_cell_length_a     6.60373
_cell_length_b     6.60373
_cell_length_c     6.52324
_cell_angle_alpha  59.59098
_cell_angle_beta   59.59098
_cell_angle_gamma  60.00000
_cell_volume       199.90028
_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
  Hf1 Hf 0.24558 0.74255 0.76628 1.00000
  Hf2 Hf 0.74255 0.24558 0.76628 1.00000
  Hf3 Hf 0.24558 0.24558 0.76628 1.00000
  Hf4 Hf 0.25745 0.75442 0.23372 1.00000
  Hf5 Hf 0.75442 0.25745 0.23372 1.00000
  Hf6 Hf 0.75442 0.75442 0.23372 1.00000
  Zr1 Zr 0.25131 0.25131 0.24607 1.00000
  Zr2 Zr 0.74869 0.74869 0.75393 1.00000
  C1 C 0.00000 0.00000 0.00000 1.00000
  C2 C 0.50000 0.00000 0.00000 1.00000
  C3 C 0.50000 0.50000 0.00000 1.00000
  C4 C 0.00000 0.50000 0.00000 1.00000
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