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HfCr2WC4

Alexandria ALEX

Alex-ID: agm040147237 · Space group: P2/m (#10)

Basic Information

Formula
HfCr2WC4
Alex-ID
agm040147237
Elements
4
Sites
8
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
81.00
ų
Cell a
3.0950
Å
Cell b
5.1558
Å
Cell c
5.4056
Å
α angle
69.90
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HfCr2WC4
Hf
1.00 · 12.5%
Cr
2.00 · 25.0%
W
1.00 · 12.5%
C
4.00 · 50.0%

Energy & Stability

Energy above hull
0.2539
eV/atom
Formation energy
-0.0632
eV/atom
Corrected total energy
-79.5549
eV
Raw total energy
-79.5549
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0034
eV
DOS at Fermi level
4.9449
Total magnetisation
3.1818
μB

Additional Information

Prototype ID

ABC2D4_873_spg1

Decomposition

Cr3C2 C HfC WC

Computed at

2024-10-14 10:29:23.887673

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: agm040147237).

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 agm040147237
data_agm040147237
_cell_length_a     3.09496
_cell_length_b     5.15576
_cell_length_c     5.40564
_cell_angle_alpha  69.89847
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       81.00276
_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 0.50000 0.00000 0.00000 1.00000
  Cr1 Cr 0.50000 0.50000 0.50000 1.00000
  Cr2 Cr 0.00000 0.50000 0.00000 1.00000
  W1 W 0.00000 0.00000 0.50000 1.00000
  C1 C 0.50000 0.73374 0.74664 1.00000
  C2 C 0.50000 0.26626 0.25336 1.00000
  C3 C 0.00000 0.27066 0.73484 1.00000
  C4 C 0.00000 0.72934 0.26516 1.00000
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