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Ca2NdAu3

Alexandria ALEX

Alex-ID: agm043578286 · Space group: P-3m1 (#164)

Basic Information

Formula
Ca2NdAu3
Alex-ID
agm043578286
Elements
3
Sites
12
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
295.15
ų
Cell a
5.1892
Å
Cell b
5.1892
Å
Cell c
12.6568
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2NdAu3
Ca
4.00 · 33.3%
Nd
2.00 · 16.7%
Au
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0172
eV/atom
Formation energy
-0.7940
eV/atom
Corrected total energy
-46.7451
eV
Raw total energy
-46.7451
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0032
eV
DOS at Fermi level
9.5119
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_2307_spg63

Decomposition

CaNdAu2 CaAu

Computed at

2025-04-13 13:01:23

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: agm043578286).

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 agm043578286
data_agm043578286
_cell_length_a     5.18916
_cell_length_b     5.18916
_cell_length_c     12.65676
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       295.15282
_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
  Ca1 Ca 0.00000 0.00000 0.00000 1.00000
  Ca2 Ca 0.33333 0.66667 0.66198 1.00000
  Ca3 Ca 0.66667 0.33333 0.33802 1.00000
  Ca4 Ca 0.00000 0.00000 0.50000 1.00000
  Nd1 Nd 0.33333 0.66667 0.16730 1.00000
  Nd2 Nd 0.66667 0.33333 0.83270 1.00000
  Au1 Au 0.33333 0.66667 0.91362 1.00000
  Au2 Au 0.66667 0.33333 0.58776 1.00000
  Au3 Au 0.00000 0.00000 0.24707 1.00000
  Au4 Au 0.00000 0.00000 0.75293 1.00000
  Au5 Au 0.33333 0.66667 0.41224 1.00000
  Au6 Au 0.66667 0.33333 0.08638 1.00000
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