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H7W2C

Alexandria ALEX

Alex-ID: agm006201295 · Space group: Cm (#8)

Basic Information

Formula
H7W2C
Alex-ID
agm006201295
Elements
3
Sites
10
Space group
Cm (#8)
Crystal system
monoclinic
Volume
94.58
ų
Cell a
4.2443
Å
Cell b
4.2448
Å
Cell c
7.4390
Å
α angle
118.98
°
β angle
61.01
°
γ angle
122.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
H7W2C
H
7.00 · 70.0%
C
1.00 · 10.0%
W
2.00 · 20.0%

Energy & Stability

Energy above hull
0.4614
eV/atom
Formation energy
0.2736
eV/atom
Corrected total energy
-55.0725
eV
Raw total energy
-55.0725
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.2625
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C7_1330_spg8

Decomposition

H2 W H4C

Computed at

2023-11-09 08:05:19

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: agm006201295).

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 agm006201295
data_agm006201295
_cell_length_a     4.24428
_cell_length_b     4.24479
_cell_length_c     7.43900
_cell_angle_alpha  118.98482
_cell_angle_beta   61.00678
_cell_angle_gamma  122.03765
_cell_volume       94.58105
_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
  H1 H 0.05863 0.74618 0.26057 1.00000
  H2 H 0.87171 0.05630 0.76781 1.00000
  H3 H 0.27286 0.45748 0.76781 1.00000
  H4 H 0.10234 0.22653 0.17739 1.00000
  H5 H 0.46143 0.86725 0.47799 1.00000
  H6 H 0.58271 0.27031 0.26057 1.00000
  H7 H 0.91420 0.41488 0.69660 1.00000
  C1 C 0.94360 0.38546 0.82542 1.00000
  W1 W 0.38615 0.94286 0.04137 1.00000
  W2 W 0.63875 0.69012 0.19264 1.00000
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