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CsNd(SbAu)2

Alexandria ALEX

Alex-ID: agm004754276 · Space group: P-3m1 (#164)

Basic Information

Formula
CsNd(SbAu)2
Alex-ID
agm004754276
Elements
4
Sites
6
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
193.10
ų
Cell a
4.7270
Å
Cell b
4.7270
Å
Cell c
9.9785
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsNd(SbAu)2
Cs
1.00 · 16.7%
Nd
1.00 · 16.7%
Sb
2.00 · 33.3%
Au
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.7253
eV/atom
Corrected total energy
-24.7803
eV
Raw total energy
-24.7803
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.3409
eV
DOS at Fermi level
1.6889
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D2_32_spg164

Decomposition

CsNd(SbAu)2

Computed at

2022-07-12 02:27:17.562965

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: agm004754276).

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 agm004754276
data_agm004754276
_cell_length_a     4.72703
_cell_length_b     4.72703
_cell_length_c     9.97846
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       193.09535
_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
  Cs1 Cs 0.00000 0.00000 0.00000 1.00000
  Nd1 Nd 0.00000 0.00000 0.50000 1.00000
  Sb1 Sb 0.66667 0.33333 0.28848 1.00000
  Sb2 Sb 0.33333 0.66667 0.71152 1.00000
  Au1 Au 0.66667 0.33333 0.67505 1.00000
  Au2 Au 0.33333 0.66667 0.32495 1.00000
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