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HfMg5In6

Alexandria ALEX

Alex-ID: agm006113528 · Space group: Immm (#71)

Alexandria Database API

Basic Information

Formula
HfMg5In6
Alex-ID
agm006113528
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
272.35
ų
Cell a
4.5335
Å
Cell b
8.4531
Å
Cell c
8.4531
Å
α angle
108.12
°
β angle
105.89
°
γ angle
105.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HfMg5In6
Mg
5.00 · 41.7%
Hf
1.00 · 8.3%
In
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0366
eV/atom
Formation energy
-0.0659
eV/atom
Corrected total energy
-35.3352
eV
Raw total energy
-35.3352
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0122
eV
DOS at Fermi level
4.5899
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_50_spg71

Decomposition

Hf2MgIn3 Hf2In5 Mg4In3

Computed at

2023-08-31 12:27:36.845111

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: agm006113528).

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 agm006113528
data_agm006113528
_cell_length_a     4.53352
_cell_length_b     8.45306
_cell_length_c     8.45306
_cell_angle_alpha  108.11700
_cell_angle_beta   105.88712
_cell_angle_gamma  105.88713
_cell_volume       272.34616
_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
  Mg1 Mg 0.50000 0.16831 0.83169 1.00000
  Mg2 Mg 0.00000 0.33647 0.66353 1.00000
  Mg3 Mg 0.50000 0.50000 0.50000 1.00000
  Mg4 Mg 1.00000 0.66353 0.33647 1.00000
  Mg5 Mg 0.50000 0.83169 0.16831 1.00000
  Hf1 Hf 0.00000 0.00000 0.00000 1.00000
  In1 In 0.24684 0.07867 0.41189 1.00000
  In2 In 0.75316 0.58811 0.92133 1.00000
  In3 In 0.74564 0.24339 0.24339 1.00000
  In4 In 0.25436 0.75661 0.75661 1.00000
  In5 In 0.24684 0.41189 0.07867 1.00000
  In6 In 0.75316 0.92133 0.58811 1.00000
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