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NdThAu4

Alexandria ALEX

Alex-ID: agm013467484 · Space group: Immm (#71)

Basic Information

Formula
NdThAu4
Alex-ID
agm013467484
Elements
3
Sites
6
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
139.76
ų
Cell a
5.9492
Å
Cell b
5.9492
Å
Cell c
5.9492
Å
α angle
132.75
°
β angle
107.33
°
γ angle
91.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdThAu4
Nd
1.00 · 16.7%
Th
1.00 · 16.7%
Au
4.00 · 66.7%

Energy & Stability

Energy above hull
0.0527
eV/atom
Formation energy
-0.7296
eV/atom
Corrected total energy
-29.6821
eV
Raw total energy
-29.6821
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.8240
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_510_spg12

Decomposition

NdThAu4

Computed at

2024-11-10 11:07:40.517715

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: agm013467484).

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 agm013467484
data_agm013467484
_cell_length_a     5.94917
_cell_length_b     5.94917
_cell_length_c     5.94917
_cell_angle_alpha  132.74503
_cell_angle_beta   107.33179
_cell_angle_gamma  91.33847
_cell_volume       139.75946
_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
  Nd1 Nd 0.00000 0.50000 0.50000 1.00000
  Th1 Th 0.50000 0.50000 0.00000 1.00000
  Au1 Au 0.90908 0.16616 0.74291 1.00000
  Au2 Au 0.57675 0.83384 0.74291 1.00000
  Au3 Au 0.09092 0.83384 0.25709 1.00000
  Au4 Au 0.42325 0.16616 0.25709 1.00000
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