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HfMg(CuH3)2

Alexandria ALEX

Alex-ID: agm007707205 · Space group: C2/c (#15)

Basic Information

Formula
HfMg(CuH3)2
Alex-ID
agm007707205
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
161.83
ų
Cell a
5.6133
Å
Cell b
5.6133
Å
Cell c
5.4528
Å
α angle
77.52
°
β angle
77.52
°
γ angle
95.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HfMg(CuH3)2
Hf
2.00 · 10.0%
Mg
2.00 · 10.0%
Cu
4.00 · 20.0%
H
12.00 · 60.0%

Energy & Stability

Energy above hull
0.1914
eV/atom
Formation energy
-0.1262
eV/atom
Corrected total energy
-81.1358
eV
Raw total energy
-81.1358
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0293
eV
DOS at Fermi level
2.0595
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_2191_spg15

Decomposition

HfMgH6 Cu

Computed at

2024-02-08 04:17:56

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: agm007707205).

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 agm007707205
data_agm007707205
_cell_length_a     5.61327
_cell_length_b     5.61327
_cell_length_c     5.45275
_cell_angle_alpha  77.51582
_cell_angle_beta   77.51582
_cell_angle_gamma  95.73317
_cell_volume       161.83208
_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
  Hf1 Hf 0.17387 0.82613 0.25000 1.00000
  Hf2 Hf 0.82613 0.17387 0.75000 1.00000
  Mg1 Mg 0.58828 0.41172 0.25000 1.00000
  Mg2 Mg 0.41172 0.58828 0.75000 1.00000
  Cu1 Cu 0.95247 0.68228 0.82483 1.00000
  Cu2 Cu 0.31772 0.04753 0.67517 1.00000
  Cu3 Cu 0.04753 0.31772 0.17517 1.00000
  Cu4 Cu 0.68228 0.95247 0.32483 1.00000
  H1 H 0.52967 0.10037 0.11862 1.00000
  H2 H 0.89963 0.47033 0.38138 1.00000
  H3 H 0.47033 0.89963 0.88138 1.00000
  H4 H 0.10037 0.52967 0.61862 1.00000
  H5 H 0.84735 0.84872 0.05151 1.00000
  H6 H 0.15128 0.15265 0.44849 1.00000
  H7 H 0.15265 0.15128 0.94849 1.00000
  H8 H 0.84872 0.84735 0.55151 1.00000
  H9 H 0.47065 0.69874 0.37062 1.00000
  H10 H 0.30126 0.52935 0.12938 1.00000
  H11 H 0.52935 0.30126 0.62938 1.00000
  H12 H 0.69874 0.47065 0.87062 1.00000
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