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Hf2Zr3In

Alexandria ALEX

Alex-ID: agm005665828 · Space group: Pmmn (#59)

Basic Information

Formula
Hf2Zr3In
Alex-ID
agm005665828
Elements
3
Sites
12
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
278.17
ų
Cell a
5.6286
Å
Cell b
10.1500
Å
Cell c
14.6669
Å
α angle
160.61
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf2Zr3In
Hf
4.00 · 33.3%
Zr
6.00 · 50.0%
In
2.00 · 16.7%

Energy & Stability

Energy above hull
0.2217
eV/atom
Formation energy
0.0640
eV/atom
Corrected total energy
-95.8740
eV
Raw total energy
-95.8740
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.8011
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_3119_spg11

Decomposition

Zr3In Hf

Computed at

2023-08-25 15:54:14.223736

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: agm005665828).

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 agm005665828
data_agm005665828
_cell_length_a     5.62859
_cell_length_b     10.14998
_cell_length_c     14.66692
_cell_angle_alpha  160.61158
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       278.16556
_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 0.99838 0.30472 0.27742 1.00000
  Hf2 Hf 0.50162 0.30472 0.27742 1.00000
  Hf3 Hf 0.00162 0.69528 0.72258 1.00000
  Hf4 Hf 0.49838 0.69528 0.72258 1.00000
  Zr1 Zr 0.75000 0.34670 0.04776 1.00000
  Zr2 Zr 0.75000 0.87328 0.18715 1.00000
  Zr3 Zr 0.25000 0.62749 0.31451 1.00000
  Zr4 Zr 0.75000 0.37251 0.68549 1.00000
  Zr5 Zr 0.25000 0.12672 0.81285 1.00000
  Zr6 Zr 0.25000 0.65330 0.95224 1.00000
  In1 In 0.25000 0.02203 0.38662 1.00000
  In2 In 0.75000 0.97797 0.61338 1.00000
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