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Hf3V2Cr3

Alexandria ALEX

Alex-ID: agm009809762 · Space group: Cmcm (#63)

Basic Information

Formula
Hf3V2Cr3
Alex-ID
agm009809762
Elements
3
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
261.39
ų
Cell a
5.9398
Å
Cell b
5.9398
Å
Cell c
13.6363
Å
α angle
90.00
°
β angle
90.00
°
γ angle
147.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf3V2Cr3
Hf
6.00 · 37.5%
V
4.00 · 25.0%
Cr
6.00 · 37.5%

Energy & Stability

Energy above hull
0.2955
eV/atom
Formation energy
0.2145
eV/atom
Corrected total energy
-150.5032
eV
Raw total energy
-150.5032
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0073
eV
DOS at Fermi level
21.1952
Total magnetisation
0.0060
μB

Additional Information

Prototype ID

A2B3C3_183_spg63

Decomposition

HfVCr Hf2VCr3 Hf

Computed at

2024-04-06 15:03:12

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: agm009809762).

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 agm009809762
data_agm009809762
_cell_length_a     5.93985
_cell_length_b     5.93985
_cell_length_c     13.63630
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  147.09169
_cell_volume       261.38663
_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 0.06072 0.93928 0.86943 1.00000
  Hf2 Hf 0.93928 0.06072 0.36943 1.00000
  Hf3 Hf 0.06072 0.93928 0.63057 1.00000
  Hf4 Hf 0.93928 0.06072 0.13057 1.00000
  Hf5 Hf 0.36354 0.63646 0.75000 1.00000
  Hf6 Hf 0.63646 0.36354 0.25000 1.00000
  V1 V 0.22307 0.77693 0.41382 1.00000
  V2 V 0.77693 0.22307 0.91382 1.00000
  V3 V 0.22307 0.77693 0.08618 1.00000
  V4 V 0.77693 0.22307 0.58618 1.00000
  Cr1 Cr 0.40617 0.59383 0.96852 1.00000
  Cr2 Cr 0.59383 0.40617 0.46852 1.00000
  Cr3 Cr 0.40617 0.59383 0.53148 1.00000
  Cr4 Cr 0.59383 0.40617 0.03148 1.00000
  Cr5 Cr 0.68076 0.31924 0.75000 1.00000
  Cr6 Cr 0.31924 0.68076 0.25000 1.00000
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