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Y2WC2

Alexandria ALEX

Alex-ID: agm084875158 · Space group: Pnma (#62)

Basic Information

Formula
Y2WC2
Alex-ID
agm084875158
Elements
3
Sites
20
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
343.60
ų
Cell a
5.1519
Å
Cell b
6.6700
Å
Cell c
9.9990
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y2WC2
Y
8.00 · 40.0%
W
4.00 · 20.0%
C
8.00 · 40.0%

Energy & Stability

Energy above hull
0.0151
eV/atom
Formation energy
-0.3121
eV/atom
Corrected total energy
-183.5511
eV
Raw total energy
-183.5511
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0188
eV
DOS at Fermi level
10.3792
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_4228_spg14

Decomposition

Y2W2C3 Y2C

Computed at

2025-02-23 16:43:03

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: agm084875158).

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 agm084875158
data_agm084875158
_cell_length_a     5.15187
_cell_length_b     6.67004
_cell_length_c     9.99900
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       343.59741
_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 0.75000 0.04332 0.77934 1.00000
  Y2 Y 0.25000 0.95668 0.22066 1.00000
  Y3 Y 0.25000 0.45668 0.27934 1.00000
  Y4 Y 0.75000 0.54332 0.72066 1.00000
  Y5 Y 0.75000 0.17735 0.44197 1.00000
  Y6 Y 0.25000 0.82265 0.55803 1.00000
  Y7 Y 0.25000 0.32265 0.94197 1.00000
  Y8 Y 0.75000 0.67735 0.05803 1.00000
  W1 W 0.75000 0.21307 0.13011 1.00000
  W2 W 0.25000 0.78693 0.86989 1.00000
  W3 W 0.25000 0.28693 0.63011 1.00000
  W4 W 0.75000 0.71307 0.36989 1.00000
  C1 C 0.25000 0.05684 0.75863 1.00000
  C2 C 0.75000 0.94316 0.24137 1.00000
  C3 C 0.75000 0.44316 0.25863 1.00000
  C4 C 0.25000 0.55684 0.74137 1.00000
  C5 C 0.25000 0.17588 0.44774 1.00000
  C6 C 0.75000 0.82412 0.55226 1.00000
  C7 C 0.75000 0.32412 0.94774 1.00000
  C8 C 0.25000 0.67588 0.05226 1.00000
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