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Hf2In7

Alexandria ALEX

Alex-ID: agm009229478 · Space group: C2/m (#12)

Basic Information

Formula
Hf2In7
Alex-ID
agm009229478
Elements
2
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
219.78
ų
Cell a
9.8183
Å
Cell b
9.8183
Å
Cell c
8.9055
Å
α angle
53.65
°
β angle
53.65
°
γ angle
18.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf2In7
Hf
2.00 · 22.2%
In
7.00 · 77.8%

Energy & Stability

Energy above hull
0.1023
eV/atom
Formation energy
0.0095
eV/atom
Corrected total energy
-39.2087
eV
Raw total energy
-39.2087
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.8001
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B7_131_spg2

Decomposition

Hf2In5 In

Computed at

2024-03-10 22:06:02.953688

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: agm009229478).

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 agm009229478
data_agm009229478
_cell_length_a     9.81828
_cell_length_b     9.81828
_cell_length_c     8.90554
_cell_angle_alpha  53.65190
_cell_angle_beta   53.65190
_cell_angle_gamma  18.67540
_cell_volume       219.77916
_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 0.50676 0.50676 0.68469 1.00000
  Hf2 Hf 0.49324 0.49324 0.31531 1.00000
  In1 In 0.67656 0.67656 0.93230 1.00000
  In2 In 0.32344 0.32344 0.06770 1.00000
  In3 In 0.83234 0.83234 0.41314 1.00000
  In4 In 0.16766 0.16766 0.58686 1.00000
  In5 In 0.00000 0.00000 0.00000 1.00000
  In6 In 0.86923 0.86923 0.69661 1.00000
  In7 In 0.13077 0.13077 0.30339 1.00000
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