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Ca(NbAg3)2

Alexandria ALEX

Alex-ID: agm013069779 · Space group: P6/mmm (#191)

Basic Information

Formula
Ca(NbAg3)2
Alex-ID
agm013069779
Elements
3
Sites
9
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
167.68
ų
Cell a
8.2966
Å
Cell b
8.2966
Å
Cell c
2.8128
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca(NbAg3)2
Ca
1.00 · 11.1%
Nb
2.00 · 22.2%
Ag
6.00 · 66.7%

Energy & Stability

Energy above hull
0.2839
eV/atom
Formation energy
0.1726
eV/atom
Corrected total energy
-37.6956
eV
Raw total energy
-37.6956
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
6.3767
Total magnetisation
0.0005
μB

Additional Information

Prototype ID

AB2C6_300_spg189

Decomposition

Ca2Ag7 Ag Nb

Computed at

2024-06-24 11:43:08.280860

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: agm013069779).

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 agm013069779
data_agm013069779
_cell_length_a     8.29662
_cell_length_b     8.29662
_cell_length_c     2.81279
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       167.67609
_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
  Nb1 Nb 0.66667 0.33333 0.00000 1.00000
  Nb2 Nb 0.33333 0.66667 0.00000 1.00000
  Ag1 Ag 0.00000 0.66226 0.50000 1.00000
  Ag2 Ag 0.00000 0.33774 0.50000 1.00000
  Ag3 Ag 0.33774 0.33774 0.50000 1.00000
  Ag4 Ag 0.66226 0.00000 0.50000 1.00000
  Ag5 Ag 0.33774 0.00000 0.50000 1.00000
  Ag6 Ag 0.66226 0.66226 0.50000 1.00000
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