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Th2Zr3Ga4

Alexandria ALEX

Alex-ID: agm003335441 · Space group: Cmce (#64)

Basic Information

Formula
Th2Zr3Ga4
Alex-ID
agm003335441
Elements
3
Sites
18
Space group
Cmce (#64)
Crystal system
orthorhombic
Volume
415.02
ų
Cell a
6.3117
Å
Cell b
8.2555
Å
Cell c
8.5673
Å
α angle
90.00
°
β angle
111.61
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th2Zr3Ga4
Th
4.00 · 22.2%
Zr
6.00 · 33.3%
Ga
8.00 · 44.4%

Energy & Stability

Energy above hull
0.1284
eV/atom
Formation energy
-0.4122
eV/atom
Corrected total energy
-112.6326
eV
Raw total energy
-112.6326
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0410
eV
DOS at Fermi level
13.3859
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A2B3C4_75_spg64

Decomposition

Th2Ga ZrGa

Computed at

2022-01-27 04:52:16.633406

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: agm003335441).

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 agm003335441
data_agm003335441
_cell_length_a     6.31166
_cell_length_b     8.25554
_cell_length_c     8.56726
_cell_angle_alpha  90.00000
_cell_angle_beta   111.61445
_cell_angle_gamma  90.00000
_cell_volume       415.01696
_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
  Th1 Th 0.11281 0.59143 0.22561 1.00000
  Th2 Th 0.88719 0.40857 0.77439 1.00000
  Th3 Th 0.38719 0.09143 0.77439 1.00000
  Th4 Th 0.61281 0.90857 0.22561 1.00000
  Zr1 Zr 0.00000 0.00000 0.00000 1.00000
  Zr2 Zr 0.50000 0.50000 0.00000 1.00000
  Zr3 Zr 0.54086 0.75000 0.58172 1.00000
  Zr4 Zr 0.95914 0.25000 0.41828 1.00000
  Zr5 Zr 0.45914 0.25000 0.41828 1.00000
  Zr6 Zr 0.04086 0.75000 0.58172 1.00000
  Ga1 Ga 0.71298 0.75000 0.92596 1.00000
  Ga2 Ga 0.78702 0.25000 0.07404 1.00000
  Ga3 Ga 0.28702 0.25000 0.07404 1.00000
  Ga4 Ga 0.21298 0.75000 0.92596 1.00000
  Ga5 Ga 0.18192 0.94817 0.36384 1.00000
  Ga6 Ga 0.81808 0.05183 0.63616 1.00000
  Ga7 Ga 0.31808 0.44817 0.63616 1.00000
  Ga8 Ga 0.68192 0.55183 0.36384 1.00000
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