Navigation

HEAS Data Platform · Materials Science Database

Hf7MgH16

Alexandria ALEX

Alex-ID: agm006568898 · Space group: Fm-3m (#225)

Alexandria Database API

Basic Information

Formula
Hf7MgH16
Alex-ID
agm006568898
Elements
3
Sites
24
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
207.35
ų
Cell a
6.6436
Å
Cell b
6.6436
Å
Cell c
6.6436
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf7MgH16
Hf
7.00 · 29.2%
Mg
1.00 · 4.2%
H
16.00 · 66.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.5429
eV/atom
Corrected total energy
-136.1345
eV
Raw total energy
-136.1345
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.7829
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB7C16_0_spg225

Decomposition

Hf7MgH16

Computed at

2025-01-22 12:46:42

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: agm006568898).

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 agm006568898
data_agm006568898
_cell_length_a     6.64364
_cell_length_b     6.64364
_cell_length_c     6.64364
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       207.34942
_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
  Hf2 Hf 0.00000 0.50000 0.50000 1.00000
  Hf3 Hf 0.00000 0.00000 0.50000 1.00000
  Hf4 Hf 0.00000 0.50000 0.00000 1.00000
  Hf5 Hf 0.50000 0.00000 0.00000 1.00000
  Hf6 Hf 0.50000 0.50000 0.00000 1.00000
  Hf7 Hf 0.50000 0.00000 0.50000 1.00000
  Mg1 Mg 0.50000 0.50000 0.50000 1.00000
  H1 H 0.87573 0.37476 0.37476 1.00000
  H2 H 0.37476 0.37476 0.87573 1.00000
  H3 H 0.37476 0.87573 0.37476 1.00000
  H4 H 0.37476 0.37476 0.37476 1.00000
  H5 H 0.12427 0.62524 0.62524 1.00000
  H6 H 0.62524 0.62524 0.12427 1.00000
  H7 H 0.62524 0.12427 0.62524 1.00000
  H8 H 0.62524 0.62524 0.62524 1.00000
  H9 H 0.62598 0.12467 0.12467 1.00000
  H10 H 0.12467 0.12467 0.62598 1.00000
  H11 H 0.12467 0.62598 0.12467 1.00000
  H12 H 0.12467 0.12467 0.12467 1.00000
  H13 H 0.37402 0.87533 0.87533 1.00000
  H14 H 0.87533 0.87533 0.37402 1.00000
  H15 H 0.87533 0.37402 0.87533 1.00000
  H16 H 0.87533 0.87533 0.87533 1.00000
Get direct link