Navigation

HEAS Data Platform · Materials Science Database

Ca2H8W

Alexandria ALEX

Alex-ID: agm080874445 · Space group: I-42m (#121)

Basic Information

Formula
Ca2H8W
Alex-ID
agm080874445
Elements
3
Sites
11
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
117.35
ų
Cell a
5.5780
Å
Cell b
5.4567
Å
Cell c
5.4564
Å
α angle
61.48
°
β angle
59.28
°
γ angle
59.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2H8W
Ca
2.00 · 18.2%
H
8.00 · 72.7%
W
1.00 · 9.1%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.4816
eV/atom
Corrected total energy
-48.1733
eV
Raw total energy
-48.1733
eV

Electronic Structure

Indirect band gap
1.2183
eV
Direct band gap
1.7836
eV
DOS at Fermi level
-0.0019
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_875_spg1

Decomposition

Ca2H8W

Computed at

2025-03-01 04:48:32

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: agm080874445).

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 agm080874445
data_agm080874445
_cell_length_a     5.57798
_cell_length_b     5.45666
_cell_length_c     5.45644
_cell_angle_alpha  61.48363
_cell_angle_beta   59.27741
_cell_angle_gamma  59.27812
_cell_volume       117.35209
_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
  Ca1 Ca 0.24826 0.25137 0.24865 1.00000
  Ca2 Ca 0.75169 0.75144 0.74852 1.00000
  H1 H 0.81483 0.42335 0.18170 1.00000
  H2 H 0.66948 0.77775 0.33039 1.00000
  H3 H 0.18513 0.81816 0.57709 1.00000
  H4 H 0.33022 0.66972 0.22242 1.00000
  H5 H 0.78141 0.21880 0.66084 1.00000
  H6 H 0.43650 0.56661 0.81655 1.00000
  H7 H 0.56379 0.18357 0.43297 1.00000
  H8 H 0.21869 0.33895 0.78115 1.00000
  W1 W 0.49999 0.50028 0.49973 1.00000
Get direct link