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HfMg2(FeH4)3

Alexandria ALEX

Alex-ID: agm006529263 · Space group: R-3m (#166)

Basic Information

Formula
HfMg2(FeH4)3
Alex-ID
agm006529263
Elements
4
Sites
18
Space group
R-3m (#166)
Crystal system
trigonal
Volume
129.99
ų
Cell a
5.5188
Å
Cell b
5.5188
Å
Cell c
5.5188
Å
α angle
64.27
°
β angle
64.27
°
γ angle
64.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HfMg2(FeH4)3
Hf
1.00 · 5.6%
Mg
2.00 · 11.1%
Fe
3.00 · 16.7%
H
12.00 · 66.7%

Energy & Stability

Energy above hull
0.1966
eV/atom
Formation energy
-0.1657
eV/atom
Corrected total energy
-80.3905
eV
Raw total energy
-80.3905
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.7834
Total magnetisation
2.0300
μB

Additional Information

Prototype ID

AB2C3D12_165_spg1

Decomposition

HfFeH6 Mg2FeH6 Fe

Computed at

2024-02-26 10:35:14

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: agm006529263).

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 agm006529263
data_agm006529263
_cell_length_a     5.51877
_cell_length_b     5.51877
_cell_length_c     5.51877
_cell_angle_alpha  64.26578
_cell_angle_beta   64.26578
_cell_angle_gamma  64.26578
_cell_volume       129.99469
_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 0.00000 0.00000 0.00000 1.00000
  Mg1 Mg 0.38120 0.38120 0.38120 1.00000
  Mg2 Mg 0.61880 0.61880 0.61880 1.00000
  Fe1 Fe 0.00000 0.00000 0.50000 1.00000
  Fe2 Fe 0.00000 0.50000 0.00000 1.00000
  Fe3 Fe 0.50000 0.00000 0.00000 1.00000
  H1 H 0.15896 0.72112 0.72112 1.00000
  H2 H 0.57066 0.14547 0.14547 1.00000
  H3 H 0.14547 0.14547 0.57066 1.00000
  H4 H 0.72112 0.72112 0.15896 1.00000
  H5 H 0.14547 0.57066 0.14547 1.00000
  H6 H 0.72112 0.15896 0.72112 1.00000
  H7 H 0.84104 0.27888 0.27888 1.00000
  H8 H 0.42934 0.85453 0.85453 1.00000
  H9 H 0.85453 0.85453 0.42934 1.00000
  H10 H 0.27888 0.27888 0.84104 1.00000
  H11 H 0.85453 0.42934 0.85453 1.00000
  H12 H 0.27888 0.84104 0.27888 1.00000
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