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CaHfH6

Alexandria ALEX

Alex-ID: agm080224688 · Space group: C2/m (#12)

Basic Information

Formula
CaHfH6
Alex-ID
agm080224688
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
66.69
ų
Cell a
3.4572
Å
Cell b
3.4574
Å
Cell c
5.7257
Å
α angle
82.70
°
β angle
97.29
°
γ angle
98.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaHfH6
Ca
1.00 · 12.5%
Hf
1.00 · 12.5%
H
6.00 · 75.0%

Energy & Stability

Energy above hull
0.0931
eV/atom
Formation energy
-0.4311
eV/atom
Corrected total energy
-34.8430
eV
Raw total energy
-34.8430
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2488
eV
DOS at Fermi level
0.3632
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_3_spg12

Decomposition

CaH10 Hf4H15 CaHfH5

Computed at

2025-06-25 17:57:23

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: agm080224688).

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 agm080224688
data_agm080224688
_cell_length_a     3.45722
_cell_length_b     3.45737
_cell_length_c     5.72570
_cell_angle_alpha  82.69834
_cell_angle_beta   97.28918
_cell_angle_gamma  98.72349
_cell_volume       66.69319
_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 0.49998 0.50002 0.50002 1.00000
  Hf1 Hf 0.00000 1.00000 0.00001 1.00000
  H1 H 0.92622 0.07397 0.64351 1.00000
  H2 H 0.07375 0.92605 0.35648 1.00000
  H3 H 0.97823 0.53564 0.81493 1.00000
  H4 H 0.02181 0.46436 0.18506 1.00000
  H5 H 0.53571 0.97871 0.18510 1.00000
  H6 H 0.46429 0.02125 0.81489 1.00000
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