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Hf2V2C3

Alexandria ALEX

Alex-ID: agm005550776 · Space group: C2/m (#12)

Basic Information

Formula
Hf2V2C3
Alex-ID
agm005550776
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
85.43
ų
Cell a
3.1620
Å
Cell b
5.2774
Å
Cell c
5.5965
Å
α angle
106.78
°
β angle
106.41
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf2V2C3
Hf
2.00 · 28.6%
V
2.00 · 28.6%
C
3.00 · 42.9%

Energy & Stability

Energy above hull
0.0124
eV/atom
Formation energy
-0.7310
eV/atom
Corrected total energy
-70.9324
eV
Raw total energy
-70.9324
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0130
eV
DOS at Fermi level
2.3776
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_29_spg12

Decomposition

V2C HfC

Computed at

2023-06-03 17:41:04.821180

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: agm005550776).

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 agm005550776
data_agm005550776
_cell_length_a     3.16200
_cell_length_b     5.27743
_cell_length_c     5.59648
_cell_angle_alpha  106.77503
_cell_angle_beta   106.40938
_cell_angle_gamma  90.00000
_cell_volume       85.43479
_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 0.61361 0.84377 0.22722 1.00000
  Hf2 Hf 0.38639 0.15623 0.77278 1.00000
  V1 V 0.85060 0.65624 0.70120 1.00000
  V2 V 0.14940 0.34376 0.29880 1.00000
  C1 C 0.00000 0.00000 0.00000 1.00000
  C2 C 0.75263 0.26005 0.50526 1.00000
  C3 C 0.24737 0.73995 0.49474 1.00000
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