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Hf2ZrSc4

Alexandria ALEX

Alex-ID: agm005916144 · Space group: Immm (#71)

Basic Information

Formula
Hf2ZrSc4
Alex-ID
agm005916144
Elements
3
Sites
7
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
164.75
ų
Cell a
3.1975
Å
Cell b
5.9349
Å
Cell c
11.6463
Å
α angle
92.17
°
β angle
65.66
°
γ angle
122.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf2ZrSc4
Hf
2.00 · 28.6%
Zr
1.00 · 14.3%
Sc
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0522
eV/atom
Formation energy
0.0370
eV/atom
Corrected total energy
-53.5221
eV
Raw total energy
-53.5221
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0332
eV
DOS at Fermi level
10.0477
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_2556_spg71

Decomposition

ZrSc2 Sc Hf2Sc

Computed at

2023-10-15 20:47:21

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: agm005916144).

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 agm005916144
data_agm005916144
_cell_length_a     3.19748
_cell_length_b     5.93487
_cell_length_c     11.64633
_cell_angle_alpha  92.16851
_cell_angle_beta   65.66496
_cell_angle_gamma  122.57580
_cell_volume       164.74579
_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 0.72544 0.43106 0.13659 1.00000
  Hf2 Hf 0.27456 0.56894 0.86341 1.00000
  Zr1 Zr 0.00000 0.00000 0.00000 1.00000
  Sc1 Sc 0.32107 0.70661 0.59098 1.00000
  Sc2 Sc 0.06406 0.14213 0.71936 1.00000
  Sc3 Sc 0.67893 0.29339 0.40902 1.00000
  Sc4 Sc 0.93594 0.85787 0.28064 1.00000
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