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Hf2ZrSn

Alexandria ALEX

Alex-ID: agm005684808 · Space group: Cmcm (#63)

Basic Information

Formula
Hf2ZrSn
Alex-ID
agm005684808
Elements
3
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
183.88
ų
Cell a
4.2079
Å
Cell b
4.2191
Å
Cell c
10.5708
Å
α angle
101.53
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf2ZrSn
Hf
4.00 · 50.0%
Zr
2.00 · 25.0%
Sn
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0139
eV/atom
Formation energy
-0.3234
eV/atom
Corrected total energy
-67.5026
eV
Raw total energy
-67.5026
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0204
eV
DOS at Fermi level
4.6084
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_8013_spg11

Decomposition

Hf2(ZrSn)3 Hf

Computed at

2023-07-13 19:00:28.015455

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: agm005684808).

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 agm005684808
data_agm005684808
_cell_length_a     4.20790
_cell_length_b     4.21906
_cell_length_c     10.57075
_cell_angle_alpha  101.52613
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       183.88199
_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 0.75000 0.44473 0.88981 1.00000
  Hf2 Hf 0.25000 0.55527 0.11019 1.00000
  Hf3 Hf 0.25000 0.94612 0.89242 1.00000
  Hf4 Hf 0.75000 0.05388 0.10758 1.00000
  Zr1 Zr 0.25000 0.30566 0.61197 1.00000
  Zr2 Zr 0.75000 0.69434 0.38803 1.00000
  Sn1 Sn 0.75000 0.83573 0.67206 1.00000
  Sn2 Sn 0.25000 0.16427 0.32794 1.00000
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