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Hf4Zr4Sc3

Alexandria ALEX

Alex-ID: agm009769918 · Space group: Immm (#71)

Basic Information

Formula
Hf4Zr4Sc3
Alex-ID
agm009769918
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
252.42
ų
Cell a
16.0936
Å
Cell b
16.0936
Å
Cell c
3.1622
Å
α angle
84.37
°
β angle
84.37
°
γ angle
18.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf4Zr4Sc3
Hf
4.00 · 36.4%
Zr
4.00 · 36.4%
Sc
3.00 · 27.3%

Energy & Stability

Energy above hull
0.0398
eV/atom
Formation energy
0.0144
eV/atom
Corrected total energy
-92.8426
eV
Raw total energy
-92.8426
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.5613
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_25_spg71

Decomposition

ZrSc2 Hf5Sc HfZr4Sc

Computed at

2024-06-05 17:07:43.811133

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: agm009769918).

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 agm009769918
data_agm009769918
_cell_length_a     16.09356
_cell_length_b     16.09356
_cell_length_c     3.16219
_cell_angle_alpha  84.37454
_cell_angle_beta   84.37454
_cell_angle_gamma  18.04260
_cell_volume       252.41629
_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 0.73386 0.73386 0.26572 1.00000
  Hf2 Hf 0.90929 0.90929 0.59031 1.00000
  Hf3 Hf 0.09071 0.09071 0.40969 1.00000
  Hf4 Hf 0.26614 0.26614 0.73428 1.00000
  Zr1 Zr 0.18194 0.18194 0.31863 1.00000
  Zr2 Zr 0.54680 0.54680 0.45327 1.00000
  Zr3 Zr 0.45320 0.45320 0.54673 1.00000
  Zr4 Zr 0.81806 0.81806 0.68137 1.00000
  Sc1 Sc 0.63568 0.63568 0.86468 1.00000
  Sc2 Sc 0.36432 0.36432 0.13532 1.00000
  Sc3 Sc 0.00000 0.00000 0.00000 1.00000
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