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Zr2Al3Tc

Alexandria ALEX

Alex-ID: agm005687783 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Zr2Al3Tc
Alex-ID
agm005687783
Elements
3
Sites
6
Space group
R-3m (#166)
Crystal system
trigonal
Volume
105.20
ų
Cell a
5.3112
Å
Cell b
5.3112
Å
Cell c
5.2868
Å
α angle
89.99
°
β angle
120.16
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr2Al3Tc
Zr
2.00 · 33.3%
Al
3.00 · 50.0%
Tc
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0202
eV/atom
Formation energy
-0.5195
eV/atom
Corrected total energy
-41.8157
eV
Raw total energy
-41.8157
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0455
eV
DOS at Fermi level
6.8371
Total magnetisation
0.0008
μB

Additional Information

Prototype ID

AB2C3_8_spg166

Decomposition

Zr2Al3Tc

Computed at

2023-08-07 03:37:24.338512

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: agm005687783).

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 agm005687783
data_agm005687783
_cell_length_a     5.31117
_cell_length_b     5.31117
_cell_length_c     5.28675
_cell_angle_alpha  89.99182
_cell_angle_beta   120.16245
_cell_angle_gamma  119.99989
_cell_volume       105.19993
_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
  Zr1 Zr 0.74113 0.37075 0.11187 1.00000
  Zr2 Zr 0.25887 0.62925 0.88813 1.00000
  Al1 Al 0.50000 0.50000 0.50000 1.00000
  Al2 Al 0.00000 0.00000 0.50000 1.00000
  Al3 Al 0.50000 0.00000 0.50000 1.00000
  Tc1 Tc 0.00000 0.00000 0.00000 1.00000
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