Navigation

HEAS Data Platform · Materials Science Database

HfZr7In3

Alexandria ALEX

Alex-ID: agm003583010 · Space group: Immm (#71)

Basic Information

Formula
HfZr7In3
Alex-ID
agm003583010
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
263.27
ų
Cell a
5.1432
Å
Cell b
7.6123
Å
Cell c
7.6123
Å
α angle
85.96
°
β angle
109.87
°
γ angle
109.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HfZr7In3
Hf
1.00 · 9.1%
Zr
7.00 · 63.6%
In
3.00 · 27.3%

Energy & Stability

Energy above hull
0.3775
eV/atom
Formation energy
0.1429
eV/atom
Corrected total energy
-76.5273
eV
Raw total energy
-76.5273
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
8.1593
Total magnetisation
0.3199
μB

Additional Information

Prototype ID

AB3C7_119_spg71

Decomposition

HfZr5In2 Zr3In ZrIn

Computed at

2022-04-03 02:43:39.437290

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: agm003583010).

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 agm003583010
data_agm003583010
_cell_length_a     5.14320
_cell_length_b     7.61234
_cell_length_c     7.61234
_cell_angle_alpha  85.96288
_cell_angle_beta   109.86931
_cell_angle_gamma  109.86931
_cell_volume       263.26544
_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 0.50000 0.50000 0.50000 1.00000
  Zr1 Zr 0.19397 0.19402 0.19402 1.00000
  Zr2 Zr 0.29576 0.00213 0.58929 1.00000
  Zr3 Zr 0.70424 0.41071 0.99787 1.00000
  Zr4 Zr 0.29576 0.58929 0.00213 1.00000
  Zr5 Zr 0.00000 0.50000 0.50000 1.00000
  Zr6 Zr 0.70424 0.99787 0.41071 1.00000
  Zr7 Zr 0.80603 0.80598 0.80598 1.00000
  In1 In 0.00000 0.77943 0.22057 1.00000
  In2 In 0.50000 0.00000 0.00000 1.00000
  In3 In 0.00000 0.22057 0.77943 1.00000
Get direct link