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Hf(Mg2H)4

Alexandria ALEX

Alex-ID: agm098005558 · Space group: P1 (#1)

Basic Information

Formula
Hf(Mg2H)4
Alex-ID
agm098005558
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
209.75
ų
Cell a
3.1464
Å
Cell b
8.8406
Å
Cell c
8.7930
Å
α angle
120.94
°
β angle
89.77
°
γ angle
89.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf(Mg2H)4
Hf
1.00 · 7.7%
Mg
8.00 · 61.5%
H
4.00 · 30.8%

Energy & Stability

Energy above hull
0.1649
eV/atom
Formation energy
-0.0333
eV/atom
Corrected total energy
-36.1020
eV
Raw total energy
-36.1020
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0428
eV
DOS at Fermi level
1.9870
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_1614_spg8

Decomposition

Hf7MgH16 MgH2 Mg

Computed at

2025-06-15 15:25:21

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: agm098005558).

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 agm098005558
data_agm098005558
_cell_length_a     3.14641
_cell_length_b     8.84063
_cell_length_c     8.79297
_cell_angle_alpha  120.93837
_cell_angle_beta   89.77235
_cell_angle_gamma  89.18853
_cell_volume       209.74893
_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 0.41173 0.03652 0.03288 1.00000
  Mg1 Mg 0.93931 0.00187 0.33658 1.00000
  Mg2 Mg 0.92112 0.33877 0.99828 1.00000
  Mg3 Mg 0.38577 0.35082 0.66284 1.00000
  Mg4 Mg 0.92428 0.71913 0.71558 1.00000
  Mg5 Mg 0.88184 0.35084 0.34316 1.00000
  Mg6 Mg 0.35825 0.65403 0.34884 1.00000
  Mg7 Mg 0.47802 0.68824 0.02551 1.00000
  Mg8 Mg 0.46901 0.02182 0.67101 1.00000
  H1 H 0.91527 0.00011 0.87784 1.00000
  H2 H 0.94957 0.49159 0.88499 1.00000
  H3 H 0.88517 0.45283 0.60283 1.00000
  H4 H 0.98067 0.89343 0.49965 1.00000
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