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YHf2WC4

Alexandria ALEX

Alex-ID: agm004776907 · Space group: Cmcm (#63)

Basic Information

Formula
YHf2WC4
Alex-ID
agm004776907
Elements
4
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
225.69
ų
Cell a
3.3213
Å
Cell b
6.0459
Å
Cell c
11.6892
Å
α angle
90.00
°
β angle
90.00
°
γ angle
105.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YHf2WC4
Y
2.00 · 12.5%
Hf
4.00 · 25.0%
W
2.00 · 12.5%
C
8.00 · 50.0%

Energy & Stability

Energy above hull
0.2506
eV/atom
Formation energy
-0.3703
eV/atom
Corrected total energy
-158.3625
eV
Raw total energy
-158.3625
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.8825
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_403_spg63

Decomposition

Y2W2C3 C HfC

Computed at

2022-07-13 11:24:20.204780

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: agm004776907).

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 agm004776907
data_agm004776907
_cell_length_a     3.32132
_cell_length_b     6.04586
_cell_length_c     11.68919
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  105.94278
_cell_volume       225.69388
_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
  Y1 Y 0.11231 0.22462 0.75000 1.00000
  Y2 Y 0.88769 0.77538 0.25000 1.00000
  Hf1 Hf 0.36984 0.73968 0.53501 1.00000
  Hf2 Hf 0.63016 0.26032 0.03501 1.00000
  Hf3 Hf 0.63016 0.26032 0.46499 1.00000
  Hf4 Hf 0.36984 0.73968 0.96499 1.00000
  W1 W 0.84594 0.69188 0.75000 1.00000
  W2 W 0.15406 0.30812 0.25000 1.00000
  C1 C 0.25807 0.51614 0.11729 1.00000
  C2 C 0.74193 0.48386 0.61729 1.00000
  C3 C 0.74193 0.48386 0.88271 1.00000
  C4 C 0.25807 0.51614 0.38271 1.00000
  C5 C 0.00000 0.00000 0.50000 1.00000
  C6 C 0.00000 0.00000 0.00000 1.00000
  C7 C 0.44751 0.89502 0.75000 1.00000
  C8 C 0.55249 0.10498 0.25000 1.00000
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