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Ca(Ni2Sb)6

Alexandria ALEX

Alex-ID: agm003685387 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Ca(Ni2Sb)6
Alex-ID
agm003685387
Elements
3
Sites
19
Space group
R-3m (#166)
Crystal system
trigonal
Volume
318.88
ų
Cell a
6.9538
Å
Cell b
6.9538
Å
Cell c
6.9538
Å
α angle
99.99
°
β angle
99.99
°
γ angle
99.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca(Ni2Sb)6
Ca
1.00 · 5.3%
Ni
12.00 · 63.2%
Sb
6.00 · 31.6%

Energy & Stability

Energy above hull
0.2156
eV/atom
Formation energy
-0.0461
eV/atom
Corrected total energy
-97.0196
eV
Raw total energy
-97.0196
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.4540
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C12_29_spg166

Decomposition

Ca8Ni17Sb14 Ni3Sb NiSb

Computed at

2022-04-11 22:13:04.704849

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: agm003685387).

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 agm003685387
data_agm003685387
_cell_length_a     6.95385
_cell_length_b     6.95385
_cell_length_c     6.95385
_cell_angle_alpha  99.98921
_cell_angle_beta   99.98921
_cell_angle_gamma  99.98921
_cell_volume       318.87905
_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
  Ni1 Ni 0.88267 0.11733 0.50000 1.00000
  Ni2 Ni 0.89461 0.65596 0.65596 1.00000
  Ni3 Ni 0.65596 0.65596 0.89461 1.00000
  Ni4 Ni 0.34404 0.10539 0.34404 1.00000
  Ni5 Ni 0.34404 0.34404 0.10539 1.00000
  Ni6 Ni 0.10539 0.34404 0.34404 1.00000
  Ni7 Ni 0.11733 0.50000 0.88267 1.00000
  Ni8 Ni 0.50000 0.88267 0.11733 1.00000
  Ni9 Ni 0.11733 0.88267 0.50000 1.00000
  Ni10 Ni 0.88267 0.50000 0.11733 1.00000
  Ni11 Ni 0.50000 0.11733 0.88267 1.00000
  Ni12 Ni 0.65596 0.89461 0.65596 1.00000
  Sb1 Sb 0.67104 0.25007 0.25007 1.00000
  Sb2 Sb 0.25007 0.25007 0.67104 1.00000
  Sb3 Sb 0.25007 0.67104 0.25007 1.00000
  Sb4 Sb 0.74993 0.74993 0.32896 1.00000
  Sb5 Sb 0.32896 0.74993 0.74993 1.00000
  Sb6 Sb 0.74993 0.32896 0.74993 1.00000
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