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Nd3TmAu3

Alexandria ALEX

Alex-ID: agm003545283 · Space group: C2/m (#12)

Basic Information

Formula
Nd3TmAu3
Alex-ID
agm003545283
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
390.90
ų
Cell a
7.3176
Å
Cell b
7.3176
Å
Cell c
7.3461
Å
α angle
91.02
°
β angle
91.02
°
γ angle
96.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3TmAu3
Nd
6.00 · 42.9%
Tm
2.00 · 14.3%
Au
6.00 · 42.9%

Energy & Stability

Energy above hull
0.1209
eV/atom
Formation energy
-0.6023
eV/atom
Corrected total energy
-65.6733
eV
Raw total energy
-65.6733
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0068
eV
DOS at Fermi level
10.6753
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_288_spg12

Decomposition

Nd2Au TmAu NdAu

Computed at

2022-04-03 04:20:57.012430

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: agm003545283).

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 agm003545283
data_agm003545283
_cell_length_a     7.31759
_cell_length_b     7.31759
_cell_length_c     7.34610
_cell_angle_alpha  91.01841
_cell_angle_beta   91.01841
_cell_angle_gamma  96.23599
_cell_volume       390.89656
_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 0.65710 0.65710 0.38366 1.00000
  Nd2 Nd 0.17828 0.82172 0.50000 1.00000
  Nd3 Nd 0.82172 0.17828 0.50000 1.00000
  Nd4 Nd 0.26179 0.73821 0.00000 1.00000
  Nd5 Nd 0.73821 0.26179 0.00000 1.00000
  Nd6 Nd 0.34290 0.34290 0.61634 1.00000
  Tm1 Tm 0.74814 0.74814 0.88315 1.00000
  Tm2 Tm 0.25186 0.25186 0.11685 1.00000
  Au1 Au 0.93691 0.93691 0.18532 1.00000
  Au2 Au 0.97421 0.50570 0.72203 1.00000
  Au3 Au 0.50570 0.97421 0.72203 1.00000
  Au4 Au 0.02579 0.49430 0.27797 1.00000
  Au5 Au 0.49430 0.02579 0.27797 1.00000
  Au6 Au 0.06309 0.06309 0.81468 1.00000
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