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Nd2AuC2

Alexandria ALEX

Alex-ID: agm005874367 · Space group: C2/c (#15)

Basic Information

Formula
Nd2AuC2
Alex-ID
agm005874367
Elements
3
Sites
10
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
206.58
ų
Cell a
4.2108
Å
Cell b
7.0106
Å
Cell c
7.4847
Å
α angle
102.49
°
β angle
106.34
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2AuC2
Nd
4.00 · 40.0%
Au
2.00 · 20.0%
C
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0235
eV/atom
Formation energy
-0.3811
eV/atom
Corrected total energy
-66.3504
eV
Raw total energy
-66.3504
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.5873
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_1472_spg15

Decomposition

NdAu C Nd2C3

Computed at

2023-08-03 11:43:31.535215

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: agm005874367).

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 agm005874367
data_agm005874367
_cell_length_a     4.21082
_cell_length_b     7.01063
_cell_length_c     7.48473
_cell_angle_alpha  102.48832
_cell_angle_beta   106.33744
_cell_angle_gamma  90.00000
_cell_volume       206.57764
_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 0.52692 0.36458 0.70857 1.00000
  Nd2 Nd 0.18166 0.86458 0.70857 1.00000
  Nd3 Nd 0.47308 0.63542 0.29143 1.00000
  Nd4 Nd 0.81834 0.13542 0.29143 1.00000
  Au1 Au 0.84411 0.75000 0.00000 1.00000
  Au2 Au 0.15589 0.25000 1.00000 1.00000
  C1 C 0.35607 0.02808 0.45212 1.00000
  C2 C 0.90395 0.47192 0.54788 1.00000
  C3 C 0.64393 0.97192 0.54788 1.00000
  C4 C 0.09605 0.52808 0.45212 1.00000
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