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Hf6In2O

Alexandria ALEX

Alex-ID: agm005776813 · Space group: Fm-3m (#225)

Alexandria Database API

Basic Information

Formula
Hf6In2O
Alex-ID
agm005776813
Elements
3
Sites
18
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
354.77
ų
Cell a
6.3110
Å
Cell b
6.3120
Å
Cell c
8.9059
Å
α angle
90.00
°
β angle
90.01
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf6In2O
Hf
12.00 · 66.7%
In
4.00 · 22.2%
O
2.00 · 11.1%

Energy & Stability

Energy above hull
0.0457
eV/atom
Formation energy
-0.7402
eV/atom
Corrected total energy
-153.7589
eV
Raw total energy
-152.3543
eV

Electronic Structure

Indirect band gap
0.3244
eV
Direct band gap
0.3396
eV
DOS at Fermi level
3.4382
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_729_spg225

Decomposition

Hf3In Hf2In HfO2

Computed at

2023-07-09 03:12:39.532346

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: agm005776813).

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 agm005776813
data_agm005776813
_cell_length_a     6.31104
_cell_length_b     6.31200
_cell_length_c     8.90590
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00909
_cell_angle_gamma  90.00000
_cell_volume       354.76897
_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 0.00001 0.00002 0.24077 1.00000
  Hf2 Hf 0.74148 0.74150 0.50000 1.00000
  Hf3 Hf 0.75850 0.75852 0.99999 1.00000
  Hf4 Hf 0.74150 0.25852 0.50001 1.00000
  Hf5 Hf 0.75852 0.24150 1.00000 1.00000
  Hf6 Hf 0.49999 0.50002 0.25923 1.00000
  Hf7 Hf 0.99999 0.99998 0.75923 1.00000
  Hf8 Hf 0.25852 0.25850 0.50000 1.00000
  Hf9 Hf 0.24150 0.24148 0.00001 1.00000
  Hf10 Hf 0.25850 0.74148 0.49999 1.00000
  Hf11 Hf 0.24148 0.75850 0.00000 1.00000
  Hf12 Hf 0.50001 0.49998 0.74077 1.00000
  In1 In 0.00004 0.49998 0.75001 1.00000
  In2 In 0.49996 0.99998 0.74999 1.00000
  In3 In 0.50004 0.00002 0.25001 1.00000
  In4 In 0.99996 0.50002 0.24999 1.00000
  O1 O 0.50000 0.50000 0.00000 1.00000
  O2 O 0.00000 0.00000 0.50000 1.00000
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