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Na2(ThGa)3

Alexandria ALEX

Alex-ID: agm009292242 · Space group: Cmcm (#63)

Basic Information

Formula
Na2(ThGa)3
Alex-ID
agm009292242
Elements
3
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
417.10
ų
Cell a
7.7058
Å
Cell b
7.7058
Å
Cell c
15.7364
Å
α angle
90.00
°
β angle
90.00
°
γ angle
153.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2(ThGa)3
Na
4.00 · 25.0%
Th
6.00 · 37.5%
Ga
6.00 · 37.5%

Energy & Stability

Energy above hull
0.2967
eV/atom
Formation energy
-0.1002
eV/atom
Corrected total energy
-69.5902
eV
Raw total energy
-69.5902
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0050
eV
DOS at Fermi level
14.4005
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A2B3C3_1473_spg12

Decomposition

ThGa Na

Computed at

2024-07-10 22:19:44.737040

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: agm009292242).

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 agm009292242
data_agm009292242
_cell_length_a     7.70579
_cell_length_b     7.70579
_cell_length_c     15.73638
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  153.48866
_cell_volume       417.09832
_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
  Na1 Na 0.23290 0.76710 0.42345 1.00000
  Na2 Na 0.76710 0.23290 0.92345 1.00000
  Na3 Na 0.23290 0.76710 0.07655 1.00000
  Na4 Na 0.76710 0.23290 0.57655 1.00000
  Th1 Th 0.06023 0.93977 0.86531 1.00000
  Th2 Th 0.93977 0.06023 0.36531 1.00000
  Th3 Th 0.06023 0.93977 0.63469 1.00000
  Th4 Th 0.93977 0.06023 0.13469 1.00000
  Th5 Th 0.37296 0.62704 0.75000 1.00000
  Th6 Th 0.62704 0.37296 0.25000 1.00000
  Ga1 Ga 0.41953 0.58047 0.96369 1.00000
  Ga2 Ga 0.58047 0.41953 0.46369 1.00000
  Ga3 Ga 0.41953 0.58047 0.53631 1.00000
  Ga4 Ga 0.58047 0.41953 0.03631 1.00000
  Ga5 Ga 0.69560 0.30440 0.75000 1.00000
  Ga6 Ga 0.30440 0.69560 0.25000 1.00000
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