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NaCaNi

Alexandria ALEX

Alex-ID: agm015454635 · Space group: R-3m (#166)

Basic Information

Formula
NaCaNi
Alex-ID
agm015454635
Elements
3
Sites
6
Space group
R-3m (#166)
Crystal system
trigonal
Volume
178.71
ų
Cell a
13.2057
Å
Cell b
13.2057
Å
Cell c
13.2057
Å
α angle
17.35
°
β angle
17.35
°
γ angle
17.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaCaNi
Na
2.00 · 33.3%
Ca
2.00 · 33.3%
Ni
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0329
eV/atom
Formation energy
-0.0976
eV/atom
Corrected total energy
-18.7953
eV
Raw total energy
-18.7953
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0409
eV
DOS at Fermi level
4.3973
Total magnetisation
0.0017
μB

Additional Information

Prototype ID

ABC_634_spg2

Decomposition

NaCaNi

Computed at

2025-04-14 00:41:14

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: agm015454635).

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 agm015454635
data_agm015454635
_cell_length_a     13.20569
_cell_length_b     13.20569
_cell_length_c     13.20569
_cell_angle_alpha  17.35005
_cell_angle_beta   17.35005
_cell_angle_gamma  17.35005
_cell_volume       178.71479
_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
  Na1 Na 0.29603 0.29603 0.29603 1.00000
  Na2 Na 0.70397 0.70397 0.70397 1.00000
  Ca1 Ca 0.54770 0.54770 0.54770 1.00000
  Ca2 Ca 0.45230 0.45230 0.45230 1.00000
  Ni1 Ni 0.16678 0.16678 0.16678 1.00000
  Ni2 Ni 0.83322 0.83322 0.83322 1.00000
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