Hf3(ZrSi2)2

Alexandria ALEX

Alex-ID: agm005679732 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula

Hf3(ZrSi2)2

Alex-ID

agm005679732

Elements

Sites

Space group

P2_1/c (#14)

Crystal system

monoclinic

Volume

326.60

Å³

Cell a

6.8591

Cell b

7.0838

Cell c

7.0888

α angle

90.00

β angle

90.00

γ angle

108.52

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Hf3(ZrSi2)2

6.00 · 33.3%

4.00 · 22.2%

8.00 · 44.4%

Energy & Stability

Energy above hull

0.0000

eV/atom

Formation energy

-0.8708

eV/atom

Corrected total energy

-152.9714

Raw total energy

-152.9714

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0333

DOS at Fermi level

10.2265

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

A2B3C4_1306_spg14

Decomposition

Hf3(ZrSi2)2

Computed at

2023-06-28 09:13:25.087575

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: agm005679732).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005679732
data_agm005679732
_cell_length_a     6.85906
_cell_length_b     7.08377
_cell_length_c     7.08882
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  108.51762
_cell_volume       326.59925
_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 0.50000 0.50000 1.00000
  Hf2 Hf 0.50000 0.50000 0.00000 1.00000
  Hf3 Hf 0.74574 0.24807 0.81971 1.00000
  Hf4 Hf 0.75426 0.75193 0.31971 1.00000
  Hf5 Hf 0.25426 0.75193 0.18029 1.00000
  Hf6 Hf 0.24574 0.24807 0.68029 1.00000
  Zr1 Zr 0.56864 0.19210 0.32591 1.00000
  Zr2 Zr 0.93136 0.80790 0.82591 1.00000
  Zr3 Zr 0.43136 0.80790 0.67409 1.00000
  Zr4 Zr 0.06864 0.19210 0.17409 1.00000
  Si1 Si 0.85923 0.07862 0.52851 1.00000
  Si2 Si 0.64077 0.92138 0.02851 1.00000
  Si3 Si 0.14077 0.92138 0.47149 1.00000
  Si4 Si 0.35923 0.07862 0.97149 1.00000
  Si5 Si 0.87117 0.48542 0.12505 1.00000
  Si6 Si 0.62883 0.51458 0.62505 1.00000
  Si7 Si 0.12883 0.51458 0.87495 1.00000
  Si8 Si 0.37117 0.48542 0.37495 1.00000

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