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NaThAu2

Alexandria ALEX

Alex-ID: agm003633720 · Space group: Pmma (#51)

Basic Information

Formula
NaThAu2
Alex-ID
agm003633720
Elements
3
Sites
8
Space group
Pmma (#51)
Crystal system
orthorhombic
Volume
197.87
ų
Cell a
3.5618
Å
Cell b
4.9739
Å
Cell c
11.1690
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaThAu2
Na
2.00 · 25.0%
Th
2.00 · 25.0%
Au
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0711
eV/atom
Formation energy
-0.4639
eV/atom
Corrected total energy
-34.3037
eV
Raw total energy
-34.3037
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.1765
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_251_spg129

Decomposition

ThAu2 Na

Computed at

2022-04-29 09:07:38.415079

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: agm003633720).

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 agm003633720
data_agm003633720
_cell_length_a     3.56182
_cell_length_b     4.97393
_cell_length_c     11.16896
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       197.87221
_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 0.50000 0.25000 0.89029 1.00000
  Na2 Na 0.50000 0.75000 0.10971 1.00000
  Th1 Th 0.50000 0.25000 0.34681 1.00000
  Th2 Th 0.50000 0.75000 0.65319 1.00000
  Au1 Au 0.00000 0.25000 0.12534 1.00000
  Au2 Au 0.00000 0.75000 0.87466 1.00000
  Au3 Au 0.00000 0.25000 0.58371 1.00000
  Au4 Au 0.00000 0.75000 0.41629 1.00000
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