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Hf2Zr5Sc4

Alexandria ALEX

Alex-ID: agm005643003 · Space group: Pbam (#55)

Alexandria Database API

Basic Information

Formula
Hf2Zr5Sc4
Alex-ID
agm005643003
Elements
3
Sites
22
Space group
Pbam (#55)
Crystal system
orthorhombic
Volume
520.30
ų
Cell a
3.2624
Å
Cell b
8.1883
Å
Cell c
19.4769
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf2Zr5Sc4
Hf
4.00 · 18.2%
Zr
10.00 · 45.5%
Sc
8.00 · 36.4%

Energy & Stability

Energy above hull
0.0774
eV/atom
Formation energy
0.0489
eV/atom
Corrected total energy
-174.8713
eV
Raw total energy
-174.8713
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0038
eV
DOS at Fermi level
31.2886
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_764_spg55

Decomposition

ZrSc2 Hf5Sc HfZr4Sc

Computed at

2023-06-22 13:55:12.980659

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: agm005643003).

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 agm005643003
data_agm005643003
_cell_length_a     3.26245
_cell_length_b     8.18829
_cell_length_c     19.47690
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       520.30339
_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 0.50000 0.45708 0.31140 1.00000
  Hf2 Hf 0.50000 0.54292 0.68860 1.00000
  Hf3 Hf 0.50000 0.95708 0.18860 1.00000
  Hf4 Hf 0.50000 0.04292 0.81140 1.00000
  Zr1 Zr 0.00000 0.50000 0.00000 1.00000
  Zr2 Zr 0.00000 0.00000 0.50000 1.00000
  Zr3 Zr 0.00000 0.26044 0.21452 1.00000
  Zr4 Zr 0.00000 0.73956 0.78548 1.00000
  Zr5 Zr 0.00000 0.76044 0.28548 1.00000
  Zr6 Zr 0.00000 0.23956 0.71452 1.00000
  Zr7 Zr 0.00000 0.35681 0.43739 1.00000
  Zr8 Zr 0.00000 0.64319 0.56261 1.00000
  Zr9 Zr 0.00000 0.85681 0.06261 1.00000
  Zr10 Zr 0.00000 0.14319 0.93739 1.00000
  Sc1 Sc 0.50000 0.28744 0.57362 1.00000
  Sc2 Sc 0.50000 0.71256 0.42638 1.00000
  Sc3 Sc 0.50000 0.78744 0.92638 1.00000
  Sc4 Sc 0.50000 0.21256 0.07362 1.00000
  Sc5 Sc 0.50000 0.42097 0.85179 1.00000
  Sc6 Sc 0.50000 0.57903 0.14821 1.00000
  Sc7 Sc 0.50000 0.92097 0.64821 1.00000
  Sc8 Sc 0.50000 0.07903 0.35179 1.00000
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