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Hf2AsC

Alexandria ALEX

Alex-ID: agm002806502 · Space group: I-42d (#122)

Alexandria Database API

Basic Information

Formula
Hf2AsC
Alex-ID
agm002806502
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
164.39
ų
Cell a
5.6365
Å
Cell b
5.6365
Å
Cell c
6.5315
Å
α angle
64.44
°
β angle
64.44
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf2AsC
As
2.00 · 25.0%
Hf
4.00 · 50.0%
C
2.00 · 25.0%

Energy & Stability

Energy above hull
0.5688
eV/atom
Formation energy
-0.4120
eV/atom
Corrected total energy
-70.8567
eV
Raw total energy
-70.8567
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0796
eV
DOS at Fermi level
3.5962
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_7_spg122

Decomposition

Hf2AsC

Computed at

2017-01-24 20:41:50

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: agm002806502).

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 agm002806502
data_agm002806502
_cell_length_a     5.63647
_cell_length_b     5.63647
_cell_length_c     6.53150
_cell_angle_alpha  64.43828
_cell_angle_beta   64.43828
_cell_angle_gamma  90.00000
_cell_volume       164.39332
_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
  As1 As 0.00000 0.00000 0.00000 1.00000
  As2 As 0.75000 0.25000 0.50000 1.00000
  Hf1 Hf 0.55345 0.12500 0.25000 1.00000
  Hf2 Hf 0.19655 0.62500 0.25000 1.00000
  Hf3 Hf 0.37500 0.44655 0.75000 1.00000
  Hf4 Hf 0.87500 0.80345 0.75000 1.00000
  C1 C 0.50000 0.50000 0.00000 1.00000
  C2 C 0.25000 0.75000 0.50000 1.00000
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