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CaHf2(CuH4)3

Alexandria ALEX

Alex-ID: agm006599433 · Space group: R-3m (#166)

Basic Information

Formula
CaHf2(CuH4)3
Alex-ID
agm006599433
Elements
4
Sites
18
Space group
R-3m (#166)
Crystal system
trigonal
Volume
149.85
ų
Cell a
6.0412
Å
Cell b
6.0412
Å
Cell c
6.0412
Å
α angle
58.30
°
β angle
58.30
°
γ angle
58.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaHf2(CuH4)3
Ca
1.00 · 5.6%
Hf
2.00 · 11.1%
Cu
3.00 · 16.7%
H
12.00 · 66.7%

Energy & Stability

Energy above hull
0.2797
eV/atom
Formation energy
-0.0703
eV/atom
Corrected total energy
-74.5317
eV
Raw total energy
-74.5316
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.5598
Total magnetisation
0.9718
μB

Additional Information

Prototype ID

AB2C3D12_98_spg166

Decomposition

Hf4H15 CaH10 CaHfH5 Cu

Computed at

2024-08-07 16:55:57.333964

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: agm006599433).

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 agm006599433
data_agm006599433
_cell_length_a     6.04121
_cell_length_b     6.04121
_cell_length_c     6.04121
_cell_angle_alpha  58.30402
_cell_angle_beta   58.30402
_cell_angle_gamma  58.30402
_cell_volume       149.84863
_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 0.00000 0.00000 0.00000 1.00000
  Hf1 Hf 0.39425 0.39425 0.39425 1.00000
  Hf2 Hf 0.60575 0.60575 0.60575 1.00000
  Cu1 Cu 0.50000 0.00000 0.00000 1.00000
  Cu2 Cu 0.00000 0.00000 0.50000 1.00000
  Cu3 Cu 0.00000 0.50000 0.00000 1.00000
  H1 H 0.73252 0.17912 0.73252 1.00000
  H2 H 0.17447 0.53799 0.17447 1.00000
  H3 H 0.53799 0.17447 0.17447 1.00000
  H4 H 0.17912 0.73252 0.73252 1.00000
  H5 H 0.17447 0.17447 0.53799 1.00000
  H6 H 0.73252 0.73252 0.17912 1.00000
  H7 H 0.26748 0.82088 0.26748 1.00000
  H8 H 0.82553 0.46201 0.82553 1.00000
  H9 H 0.46201 0.82553 0.82553 1.00000
  H10 H 0.82088 0.26748 0.26748 1.00000
  H11 H 0.82553 0.82553 0.46201 1.00000
  H12 H 0.26748 0.26748 0.82088 1.00000
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