Navigation

HEAS Data Platform · Materials Science Database

Hf6AsC2

Alexandria ALEX

Alex-ID: agm003500535 · Space group: C2/m (#12)

Basic Information

Formula
Hf6AsC2
Alex-ID
agm003500535
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
167.55
ų
Cell a
4.4513
Å
Cell b
5.8796
Å
Cell c
7.4845
Å
α angle
70.45
°
β angle
72.70
°
γ angle
67.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf6AsC2
Hf
6.00 · 66.7%
As
1.00 · 11.1%
C
2.00 · 22.2%

Energy & Stability

Energy above hull
0.3348
eV/atom
Formation energy
-0.4158
eV/atom
Corrected total energy
-86.5597
eV
Raw total energy
-86.5597
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.7935
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_907_spg12

Decomposition

Hf3C2 Hf3As

Computed at

2022-02-23 16:24:36.672918

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: agm003500535).

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 agm003500535
data_agm003500535
_cell_length_a     4.45130
_cell_length_b     5.87959
_cell_length_c     7.48450
_cell_angle_alpha  70.44516
_cell_angle_beta   72.70041
_cell_angle_gamma  67.75681
_cell_volume       167.54616
_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 0.68555 0.70578 0.92312 1.00000
  Hf2 Hf 0.31445 0.29422 0.07688 1.00000
  Hf3 Hf 0.97886 0.84899 0.19328 1.00000
  Hf4 Hf 0.33574 0.75208 0.57644 1.00000
  Hf5 Hf 0.02114 0.15101 0.80672 1.00000
  Hf6 Hf 0.66426 0.24792 0.42356 1.00000
  As1 As 0.00000 0.50000 0.50000 1.00000
  C1 C 0.18275 0.72339 0.91111 1.00000
  C2 C 0.81725 0.27661 0.08889 1.00000
Get direct link