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ZrTaGa2

Alexandria ALEX

Alex-ID: agm003620249 · Space group: Pnma (#62)

Alexandria Database API

Basic Information

Formula
ZrTaGa2
Alex-ID
agm003620249
Elements
3
Sites
16
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
289.32
ų
Cell a
3.7091
Å
Cell b
7.3748
Å
Cell c
10.5767
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrTaGa2
Zr
4.00 · 25.0%
Ta
4.00 · 25.0%
Ga
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0793
eV/atom
Formation energy
-0.4037
eV/atom
Corrected total energy
-112.2963
eV
Raw total energy
-112.2963
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0279
eV
DOS at Fermi level
7.7477
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_187_spg62

Decomposition

Zr2Ga3 Zr2Ta3Ga4 Ta3Ga2

Computed at

2022-04-14 10:51:21.457819

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: agm003620249).

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 agm003620249
data_agm003620249
_cell_length_a     3.70912
_cell_length_b     7.37484
_cell_length_c     10.57672
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       289.31712
_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 0.75000 0.72969 0.30006 1.00000
  Zr2 Zr 0.75000 0.22969 0.19994 1.00000
  Zr3 Zr 0.25000 0.27031 0.69994 1.00000
  Zr4 Zr 0.25000 0.77031 0.80006 1.00000
  Ta1 Ta 0.25000 0.04974 0.40665 1.00000
  Ta2 Ta 0.75000 0.95026 0.59335 1.00000
  Ta3 Ta 0.25000 0.54974 0.09335 1.00000
  Ta4 Ta 0.75000 0.45026 0.90665 1.00000
  Ga1 Ga 0.75000 0.79568 0.01246 1.00000
  Ga2 Ga 0.25000 0.20432 0.98754 1.00000
  Ga3 Ga 0.75000 0.29568 0.48754 1.00000
  Ga4 Ga 0.25000 0.70432 0.51246 1.00000
  Ga5 Ga 0.75000 0.06891 0.84198 1.00000
  Ga6 Ga 0.25000 0.43109 0.34198 1.00000
  Ga7 Ga 0.75000 0.56891 0.65802 1.00000
  Ga8 Ga 0.25000 0.93109 0.15802 1.00000
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