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LaNd2Au3

Alexandria ALEX

Alex-ID: agm003420249 · Space group: Cmcm (#63)

Basic Information

Formula
LaNd2Au3
Alex-ID
agm003420249
Elements
3
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
337.50
ų
Cell a
4.5083
Å
Cell b
6.6386
Å
Cell c
11.4999
Å
α angle
90.00
°
β angle
101.30
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaNd2Au3
La
2.00 · 16.7%
Nd
4.00 · 33.3%
Au
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1493
eV/atom
Formation energy
-0.6624
eV/atom
Corrected total energy
-56.5579
eV
Raw total energy
-56.5579
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0012
eV
DOS at Fermi level
11.1045
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_877_spg63

Decomposition

NdAu LaAu

Computed at

2022-02-13 11:39:50.546937

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: agm003420249).

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 agm003420249
data_agm003420249
_cell_length_a     4.50826
_cell_length_b     6.63862
_cell_length_c     11.49986
_cell_angle_alpha  90.00000
_cell_angle_beta   101.30394
_cell_angle_gamma  90.00000
_cell_volume       337.49808
_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
  La1 La 0.32021 0.75000 0.64042 1.00000
  La2 La 0.67979 0.25000 0.35958 1.00000
  Nd1 Nd 0.14117 0.75000 0.28235 1.00000
  Nd2 Nd 0.85883 0.25000 0.71765 1.00000
  Nd3 Nd 0.97203 0.75000 0.94405 1.00000
  Nd4 Nd 0.02797 0.25000 0.05595 1.00000
  Au1 Au 0.43344 0.46442 0.86689 1.00000
  Au2 Au 0.56656 0.53558 0.13311 1.00000
  Au3 Au 0.43344 0.03558 0.86689 1.00000
  Au4 Au 0.56656 0.96442 0.13311 1.00000
  Au5 Au 0.73052 0.75000 0.46104 1.00000
  Au6 Au 0.26948 0.25000 0.53896 1.00000
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