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Hf3(ZrIn2)2

Alexandria ALEX

Alex-ID: agm005668173 · Space group: P-1 (#2)

Basic Information

Formula
Hf3(ZrIn2)2
Alex-ID
agm005668173
Elements
3
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
205.09
ų
Cell a
3.1445
Å
Cell b
7.2955
Å
Cell c
9.3499
Å
α angle
82.32
°
β angle
96.53
°
γ angle
77.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf3(ZrIn2)2
Hf
3.00 · 33.3%
Zr
2.00 · 22.2%
In
4.00 · 44.4%

Energy & Stability

Energy above hull
0.1318
eV/atom
Formation energy
-0.0906
eV/atom
Corrected total energy
-58.8505
eV
Raw total energy
-58.8505
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0120
eV
DOS at Fermi level
7.4135
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_1366_spg12

Decomposition

Zr2In3 ZrIn Hf2In

Computed at

2023-06-29 08:15:27.000549

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: agm005668173).

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 agm005668173
data_agm005668173
_cell_length_a     3.14446
_cell_length_b     7.29552
_cell_length_c     9.34995
_cell_angle_alpha  82.32392
_cell_angle_beta   96.53287
_cell_angle_gamma  77.30945
_cell_volume       205.09268
_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 0.32429 0.34254 0.44743 1.00000
  Hf2 Hf 0.00000 0.00000 0.00000 1.00000
  Hf3 Hf 0.67571 0.65746 0.55257 1.00000
  Zr1 Zr 0.30452 0.32179 0.78171 1.00000
  Zr2 Zr 0.69548 0.67821 0.21829 1.00000
  In1 In 0.62385 0.66704 0.88324 1.00000
  In2 In 0.00361 0.99524 0.33841 1.00000
  In3 In 0.99639 0.00476 0.66159 1.00000
  In4 In 0.37615 0.33296 0.11676 1.00000
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