Navigation

HEAS Data Platform · Materials Science Database

YZr2WC4

Alexandria ALEX

Alex-ID: agm004776908 · Space group: Cmcm (#63)

Basic Information

Formula
YZr2WC4
Alex-ID
agm004776908
Elements
4
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
231.48
ų
Cell a
3.3465
Å
Cell b
6.0970
Å
Cell c
11.7981
Å
α angle
90.00
°
β angle
90.00
°
γ angle
105.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YZr2WC4
Y
2.00 · 12.5%
Zr
4.00 · 25.0%
W
2.00 · 12.5%
C
8.00 · 50.0%

Energy & Stability

Energy above hull
0.2378
eV/atom
Formation energy
-0.3150
eV/atom
Corrected total energy
-151.8564
eV
Raw total energy
-151.8564
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.3447
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_403_spg63

Decomposition

Y2W2C3 C ZrC

Computed at

2022-07-13 11:46:38.932479

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: agm004776908).

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 agm004776908
data_agm004776908
_cell_length_a     3.34653
_cell_length_b     6.09701
_cell_length_c     11.79809
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  105.92868
_cell_volume       231.48333
_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 0.11271 0.22541 0.75000 1.00000
  Y2 Y 0.88729 0.77459 0.25000 1.00000
  Zr1 Zr 0.36927 0.73854 0.53461 1.00000
  Zr2 Zr 0.63073 0.26146 0.03461 1.00000
  Zr3 Zr 0.63073 0.26146 0.46539 1.00000
  Zr4 Zr 0.36927 0.73854 0.96539 1.00000
  W1 W 0.84657 0.69314 0.75000 1.00000
  W2 W 0.15343 0.30686 0.25000 1.00000
  C1 C 0.25808 0.51616 0.11975 1.00000
  C2 C 0.74192 0.48384 0.61975 1.00000
  C3 C 0.74192 0.48384 0.88025 1.00000
  C4 C 0.25808 0.51616 0.38025 1.00000
  C5 C 0.00000 0.00000 0.50000 1.00000
  C6 C 0.00000 0.00000 0.00000 1.00000
  C7 C 0.44691 0.89383 0.75000 1.00000
  C8 C 0.55309 0.10617 0.25000 1.00000
Get direct link