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Hf(Zr2Sc)3

Alexandria ALEX

Alex-ID: agm005998225 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
Hf(Zr2Sc)3
Alex-ID
agm005998225
Elements
3
Sites
20
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
480.34
ų
Cell a
3.1892
Å
Cell b
12.8261
Å
Cell c
12.7956
Å
α angle
113.41
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf(Zr2Sc)3
Hf
2.00 · 10.0%
Zr
12.00 · 60.0%
Sc
6.00 · 30.0%

Energy & Stability

Energy above hull
0.1506
eV/atom
Formation energy
0.1188
eV/atom
Corrected total energy
-158.0974
eV
Raw total energy
-158.0974
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0040
eV
DOS at Fermi level
30.5535
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB3C6_403_spg11

Decomposition

ZrSc2 Zr3Sc HfZr4Sc

Computed at

2023-09-21 13:43:31

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: agm005998225).

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 agm005998225
data_agm005998225
_cell_length_a     3.18923
_cell_length_b     12.82609
_cell_length_c     12.79565
_cell_angle_alpha  113.40618
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       480.33926
_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 0.75000 0.59581 0.98769 1.00000
  Hf2 Hf 0.25000 0.40419 0.01231 1.00000
  Zr1 Zr 0.75000 0.10180 0.35394 1.00000
  Zr2 Zr 0.25000 0.89820 0.64606 1.00000
  Zr3 Zr 0.75000 0.21826 0.05824 1.00000
  Zr4 Zr 0.25000 0.78174 0.94176 1.00000
  Zr5 Zr 0.75000 0.72128 0.70341 1.00000
  Zr6 Zr 0.25000 0.27872 0.29659 1.00000
  Zr7 Zr 0.75000 0.46145 0.24402 1.00000
  Zr8 Zr 0.25000 0.53855 0.75598 1.00000
  Zr9 Zr 0.75000 0.34315 0.78116 1.00000
  Zr10 Zr 0.25000 0.65685 0.21884 1.00000
  Zr11 Zr 0.75000 0.84445 0.17180 1.00000
  Zr12 Zr 0.25000 0.15555 0.82820 1.00000
  Sc1 Sc 0.75000 0.36770 0.53015 1.00000
  Sc2 Sc 0.25000 0.63230 0.46985 1.00000
  Sc3 Sc 0.75000 0.86394 0.42308 1.00000
  Sc4 Sc 0.25000 0.13606 0.57692 1.00000
  Sc5 Sc 0.75000 0.96580 0.87774 1.00000
  Sc6 Sc 0.25000 0.03420 0.12226 1.00000
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