Navigation

HEAS Data Platform · Materials Science Database

CaH6W

Alexandria ALEX

Alex-ID: agm076238887 · Space group: Pm (#6)

Basic Information

Formula
CaH6W
Alex-ID
agm076238887
Elements
3
Sites
8
Space group
Pm (#6)
Crystal system
monoclinic
Volume
69.20
ų
Cell a
3.1763
Å
Cell b
4.3692
Å
Cell c
5.4125
Å
α angle
67.11
°
β angle
90.00
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaH6W
Ca
1.00 · 12.5%
H
6.00 · 75.0%
W
1.00 · 12.5%

Energy & Stability

Energy above hull
0.1398
eV/atom
Formation energy
-0.1914
eV/atom
Corrected total energy
-35.9246
eV
Raw total energy
-35.9246
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.3042
eV
DOS at Fermi level
2.4730
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_4_spg166

Decomposition

Ca2H8W H2 W

Computed at

2025-06-25 18:15:33

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: agm076238887).

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 agm076238887
data_agm076238887
_cell_length_a     3.17634
_cell_length_b     4.36923
_cell_length_c     5.41246
_cell_angle_alpha  67.11275
_cell_angle_beta   90.00024
_cell_angle_gamma  90.01391
_cell_volume       69.20120
_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 0.05468 0.57263 0.00715 1.00000
  H1 H 0.05467 0.01890 0.55212 1.00000
  H2 H 0.55497 0.60369 0.29178 1.00000
  H3 H 0.55455 0.79120 0.62381 1.00000
  H4 H 0.05493 0.43471 0.62569 1.00000
  H5 H 0.55518 0.00331 0.93240 1.00000
  H6 H 0.55402 0.14534 0.27889 1.00000
  W1 W 0.55471 0.22097 0.57223 1.00000
Get direct link