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Th3Ni3Au

Alexandria ALEX

Alex-ID: agm048798474 · Space group: Imm2 (#44)

Alexandria Database API

Basic Information

Formula
Th3Ni3Au
Alex-ID
agm048798474
Elements
3
Sites
7
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
152.86
ų
Cell a
10.3325
Å
Cell b
10.3325
Å
Cell c
10.3325
Å
α angle
158.76
°
β angle
157.50
°
γ angle
31.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th3Ni3Au
Th
3.00 · 42.9%
Ni
3.00 · 42.9%
Au
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0486
eV/atom
Formation energy
-0.4975
eV/atom
Corrected total energy
-46.3789
eV
Raw total energy
-46.3789
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.8476
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_599_spg44

Decomposition

Th2Ni2Au ThNi

Computed at

2025-05-07 20:23:58

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: agm048798474).

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 agm048798474
data_agm048798474
_cell_length_a     10.33250
_cell_length_b     10.33250
_cell_length_c     10.33250
_cell_angle_alpha  158.75589
_cell_angle_beta   157.49854
_cell_angle_gamma  31.13904
_cell_volume       152.86192
_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 0.18521 0.18521 0.00000 1.00000
  Th2 Th 0.82261 0.82261 0.00000 1.00000
  Th3 Th 0.48589 0.98589 0.50000 1.00000
  Ni1 Ni 0.34611 0.34611 0.00000 1.00000
  Ni2 Ni 0.66403 0.66403 0.00000 1.00000
  Ni3 Ni 0.93128 0.43128 0.50000 1.00000
  Au1 Au 0.06389 0.56389 0.50000 1.00000
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