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Hf4Zr5Sc

Alexandria ALEX

Alex-ID: agm006124231 · Space group: C2/m (#12)

Basic Information

Formula
Hf4Zr5Sc
Alex-ID
agm006124231
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
229.70
ų
Cell a
3.1486
Å
Cell b
10.1368
Å
Cell c
7.8110
Å
α angle
70.60
°
β angle
101.65
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf4Zr5Sc
Hf
4.00 · 40.0%
Zr
5.00 · 50.0%
Sc
1.00 · 10.0%

Energy & Stability

Energy above hull
0.0748
eV/atom
Formation energy
0.0498
eV/atom
Corrected total energy
-88.3877
eV
Raw total energy
-88.3877
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.2797
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_282_spg12

Decomposition

Hf11Sc HfZr2 HfZr4Sc

Computed at

2023-10-19 13:36:21

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: agm006124231).

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 agm006124231
data_agm006124231
_cell_length_a     3.14863
_cell_length_b     10.13682
_cell_length_c     7.81098
_cell_angle_alpha  70.59969
_cell_angle_beta   101.64546
_cell_angle_gamma  90.01124
_cell_volume       229.70457
_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 0.60661 0.19965 0.21309 1.00000
  Hf2 Hf 0.91292 0.29848 0.82593 1.00000
  Hf3 Hf 0.39339 0.80035 0.78691 1.00000
  Hf4 Hf 0.08708 0.70152 0.17407 1.00000
  Zr1 Zr 0.20996 0.38795 0.42001 1.00000
  Zr2 Zr 0.19245 0.91111 0.38467 1.00000
  Zr3 Zr 0.80755 0.08889 0.61533 1.00000
  Zr4 Zr 0.50000 0.50000 0.00000 1.00000
  Zr5 Zr 0.79004 0.61205 0.57999 1.00000
  Sc1 Sc 0.50000 0.00000 0.00000 1.00000
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