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ThNi5Au

Alexandria ALEX

Alex-ID: agm005774157 · Space group: Pnma (#62)

Alexandria Database API

Basic Information

Formula
ThNi5Au
Alex-ID
agm005774157
Elements
3
Sites
28
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
408.17
ų
Cell a
4.8941
Å
Cell b
8.0799
Å
Cell c
10.3221
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ThNi5Au
Th
4.00 · 14.3%
Ni
20.00 · 71.4%
Au
4.00 · 14.3%

Energy & Stability

Energy above hull
0.0403
eV/atom
Formation energy
-0.3316
eV/atom
Corrected total energy
-167.7607
eV
Raw total energy
-167.7607
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0054
eV
DOS at Fermi level
38.0696
Total magnetisation
0.0146
μB

Additional Information

Prototype ID

ABC5_91_spg62

Decomposition

ThNi4Au Ni

Computed at

2023-07-14 15:42:06.539043

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: agm005774157).

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 agm005774157
data_agm005774157
_cell_length_a     4.89408
_cell_length_b     8.07985
_cell_length_c     10.32212
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       408.17209
_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 0.25000 0.24571 0.93910 1.00000
  Th2 Th 0.75000 0.25429 0.43910 1.00000
  Th3 Th 0.25000 0.74571 0.56090 1.00000
  Th4 Th 0.75000 0.75429 0.06090 1.00000
  Ni1 Ni 0.25000 0.58785 0.01789 1.00000
  Ni2 Ni 0.75000 0.91215 0.51789 1.00000
  Ni3 Ni 0.25000 0.08785 0.48211 1.00000
  Ni4 Ni 0.75000 0.41215 0.98211 1.00000
  Ni5 Ni 0.75000 0.31209 0.75730 1.00000
  Ni6 Ni 0.25000 0.18791 0.25730 1.00000
  Ni7 Ni 0.75000 0.81209 0.74270 1.00000
  Ni8 Ni 0.25000 0.68791 0.24270 1.00000
  Ni9 Ni 0.25000 0.95098 0.10921 1.00000
  Ni10 Ni 0.75000 0.54902 0.60921 1.00000
  Ni11 Ni 0.25000 0.45098 0.39079 1.00000
  Ni12 Ni 0.75000 0.04902 0.89079 1.00000
  Ni13 Ni 0.99955 0.43321 0.18750 1.00000
  Ni14 Ni 0.00045 0.06679 0.68750 1.00000
  Ni15 Ni 0.50045 0.93321 0.31250 1.00000
  Ni16 Ni 0.49955 0.56679 0.81250 1.00000
  Ni17 Ni 0.00045 0.56679 0.81250 1.00000
  Ni18 Ni 0.99955 0.93321 0.31250 1.00000
  Ni19 Ni 0.49955 0.06679 0.68750 1.00000
  Ni20 Ni 0.50045 0.43321 0.18750 1.00000
  Au1 Au 0.25000 0.85964 0.86286 1.00000
  Au2 Au 0.75000 0.64036 0.36286 1.00000
  Au3 Au 0.25000 0.35964 0.63714 1.00000
  Au4 Au 0.75000 0.14036 0.13714 1.00000
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