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Sc(H4W)2

Alexandria ALEX

Alex-ID: agm007309168 · Space group: C2/m (#12)

Basic Information

Formula
Sc(H4W)2
Alex-ID
agm007309168
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
80.19
ų
Cell a
4.4940
Å
Cell b
3.0943
Å
Cell c
5.9680
Å
α angle
75.53
°
β angle
93.66
°
γ angle
90.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc(H4W)2
Sc
1.00 · 9.1%
H
8.00 · 72.7%
W
2.00 · 18.2%

Energy & Stability

Energy above hull
0.1194
eV/atom
Formation energy
-0.1075
eV/atom
Corrected total energy
-59.3383
eV
Raw total energy
-59.3383
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.6323
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_280_spg71

Decomposition

ScH3 H2 W

Computed at

2024-02-08 11:13:19

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: agm007309168).

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 agm007309168
data_agm007309168
_cell_length_a     4.49401
_cell_length_b     3.09427
_cell_length_c     5.96797
_cell_angle_alpha  75.52694
_cell_angle_beta   93.65960
_cell_angle_gamma  90.27866
_cell_volume       80.18587
_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
  Sc1 Sc 0.00000 0.00000 0.00000 1.00000
  H1 H 0.28643 0.12925 0.73989 1.00000
  H2 H 0.29934 0.51231 0.98131 1.00000
  H3 H 0.70493 0.20607 0.58856 1.00000
  H4 H 0.91317 0.63776 0.72913 1.00000
  H5 H 0.08683 0.36224 0.27087 1.00000
  H6 H 0.29507 0.79393 0.41144 1.00000
  H7 H 0.70066 0.48769 0.01869 1.00000
  H8 H 0.71357 0.87075 0.26011 1.00000
  W1 W 0.50975 0.64589 0.70906 1.00000
  W2 W 0.49025 0.35411 0.29094 1.00000
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