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Nd8Te2Au3

Alexandria ALEX

Alex-ID: agm003355419 · Space group: C2/m (#12)

Basic Information

Formula
Nd8Te2Au3
Alex-ID
agm003355419
Elements
3
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
440.69
ų
Cell a
7.4400
Å
Cell b
8.0787
Å
Cell c
8.3743
Å
α angle
118.84
°
β angle
91.62
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd8Te2Au3
Nd
8.00 · 61.5%
Te
2.00 · 15.4%
Au
3.00 · 23.1%

Energy & Stability

Energy above hull
0.2052
eV/atom
Formation energy
-0.6190
eV/atom
Corrected total energy
-62.3412
eV
Raw total energy
-62.3412
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.6717
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C8_143_spg12

Decomposition

Nd6Te5Au Nd2Au Nd

Computed at

2022-02-03 14:13:12.666113

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: agm003355419).

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 agm003355419
data_agm003355419
_cell_length_a     7.44001
_cell_length_b     8.07874
_cell_length_c     8.37429
_cell_angle_alpha  118.83922
_cell_angle_beta   91.61833
_cell_angle_gamma  90.00000
_cell_volume       440.68870
_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 0.87479 0.60397 0.20794 1.00000
  Nd2 Nd 0.12521 0.39603 0.79206 1.00000
  Nd3 Nd 0.81421 0.15085 0.30170 1.00000
  Nd4 Nd 0.18579 0.84915 0.69830 1.00000
  Nd5 Nd 0.67514 0.62869 0.77829 1.00000
  Nd6 Nd 0.67514 0.14960 0.77829 1.00000
  Nd7 Nd 0.32486 0.85040 0.22171 1.00000
  Nd8 Nd 0.32486 0.37131 0.22171 1.00000
  Te1 Te 0.44112 0.26227 0.52454 1.00000
  Te2 Te 0.55888 0.73773 0.47546 1.00000
  Au1 Au 0.50000 0.00000 0.00000 1.00000
  Au2 Au 1.00000 0.18415 1.00000 1.00000
  Au3 Au 0.00000 0.81585 0.00000 1.00000
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