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Hf4Zr3Sb4

Alexandria ALEX

Alex-ID: agm003379441 · Space group: Amm2 (#38)

Basic Information

Formula
Hf4Zr3Sb4
Alex-ID
agm003379441
Elements
3
Sites
11
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
257.68
ų
Cell a
3.8902
Å
Cell b
7.3327
Å
Cell c
9.3688
Å
α angle
90.00
°
β angle
90.00
°
γ angle
105.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf4Zr3Sb4
Hf
4.00 · 36.4%
Zr
3.00 · 27.3%
Sb
4.00 · 36.4%

Energy & Stability

Energy above hull
0.1223
eV/atom
Formation energy
-0.4390
eV/atom
Corrected total energy
-86.7772
eV
Raw total energy
-86.7772
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0034
eV
DOS at Fermi level
7.1541
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_59_spg38

Decomposition

HfZrSb HfSb

Computed at

2022-02-09 08:06:02.514835

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: agm003379441).

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 agm003379441
data_agm003379441
_cell_length_a     3.89021
_cell_length_b     7.33274
_cell_length_c     9.36882
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  105.38261
_cell_volume       257.68012
_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 0.60716 0.21433 0.50000 1.00000
  Hf2 Hf 0.58761 0.17523 0.00000 1.00000
  Hf3 Hf 0.08281 0.16561 0.75413 1.00000
  Hf4 Hf 0.08281 0.16561 0.24587 1.00000
  Zr1 Zr 0.40532 0.81065 0.27299 1.00000
  Zr2 Zr 0.40532 0.81065 0.72701 1.00000
  Zr3 Zr 0.26499 0.52998 0.00000 1.00000
  Sb1 Sb 0.74036 0.48072 0.75089 1.00000
  Sb2 Sb 0.74036 0.48072 0.24911 1.00000
  Sb3 Sb 0.95166 0.90333 0.50000 1.00000
  Sb4 Sb 0.93008 0.86015 0.00000 1.00000
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