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HfZr2Tc3

Alexandria ALEX

Alex-ID: agm038716367 · Space group: P-3m1 (#164)

Basic Information

Formula
HfZr2Tc3
Alex-ID
agm038716367
Elements
3
Sites
12
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
212.84
ų
Cell a
4.6564
Å
Cell b
4.6564
Å
Cell c
11.3350
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HfZr2Tc3
Hf
2.00 · 16.7%
Zr
4.00 · 33.3%
Tc
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0087
eV/atom
Formation energy
-0.3939
eV/atom
Corrected total energy
-121.0218
eV
Raw total energy
-121.0218
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.0851
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_391_spg164

Decomposition

HfZr2Tc3

Computed at

2025-04-15 11:21:59

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: agm038716367).

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 agm038716367
data_agm038716367
_cell_length_a     4.65640
_cell_length_b     4.65640
_cell_length_c     11.33497
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       212.83889
_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 0.33333 0.66667 0.66596 1.00000
  Hf2 Hf 0.66667 0.33333 0.33404 1.00000
  Zr1 Zr 0.00000 0.00000 0.50000 1.00000
  Zr2 Zr 0.33333 0.66667 0.16815 1.00000
  Zr3 Zr 0.66667 0.33333 0.83185 1.00000
  Zr4 Zr 0.00000 0.00000 0.00000 1.00000
  Tc1 Tc 0.33333 0.66667 0.41681 1.00000
  Tc2 Tc 0.66667 0.33333 0.08419 1.00000
  Tc3 Tc 0.00000 0.00000 0.74879 1.00000
  Tc4 Tc 0.00000 0.00000 0.25121 1.00000
  Tc5 Tc 0.33333 0.66667 0.91581 1.00000
  Tc6 Tc 0.66667 0.33333 0.58319 1.00000
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