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Hf3(ZrIn)2

Alexandria ALEX

Alex-ID: agm010050802 · Space group: C2/m (#12)

Basic Information

Formula
Hf3(ZrIn)2
Alex-ID
agm010050802
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
159.10
ų
Cell a
6.9812
Å
Cell b
6.9812
Å
Cell c
7.6069
Å
α angle
70.41
°
β angle
70.41
°
γ angle
27.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf3(ZrIn)2
Hf
3.00 · 42.9%
Zr
2.00 · 28.6%
In
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0807
eV/atom
Formation energy
-0.1104
eV/atom
Corrected total energy
-53.2688
eV
Raw total energy
-53.2688
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0786
eV
DOS at Fermi level
4.5293
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_525_spg2

Decomposition

Hf5ZrIn2 HfZr5In2 ZrIn

Computed at

2024-03-19 13:37:24

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: agm010050802).

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 agm010050802
data_agm010050802
_cell_length_a     6.98124
_cell_length_b     6.98124
_cell_length_c     7.60686
_cell_angle_alpha  70.41339
_cell_angle_beta   70.41339
_cell_angle_gamma  27.20601
_cell_volume       159.09854
_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 0.00000 0.00000 0.00000 1.00000
  Hf2 Hf 0.71249 0.71249 0.86678 1.00000
  Hf3 Hf 0.28751 0.28751 0.13322 1.00000
  Zr1 Zr 0.42834 0.42834 0.71869 1.00000
  Zr2 Zr 0.57166 0.57166 0.28131 1.00000
  In1 In 0.85951 0.85951 0.42620 1.00000
  In2 In 0.14049 0.14049 0.57380 1.00000
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