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NaCaNi

Alexandria ALEX

Alex-ID: agm005659033 · Space group: P-3m1 (#164)

Basic Information

Formula
NaCaNi
Alex-ID
agm005659033
Elements
3
Sites
6
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
180.44
ų
Cell a
3.9775
Å
Cell b
3.9769
Å
Cell c
13.1723
Å
α angle
90.00
°
β angle
89.99
°
γ angle
60.00
°

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
0.0000
eV/atom
Formation energy
-0.1305
eV/atom
Corrected total energy
-18.9928
eV
Raw total energy
-18.9928
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0039
eV
DOS at Fermi level
4.5605
Total magnetisation
0.1621
μB

Additional Information

Prototype ID

ABC_143_spg164

Decomposition

NaCaNi

Computed at

2023-06-19 11:02:36.868332

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: agm005659033).

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 agm005659033
data_agm005659033
_cell_length_a     3.97750
_cell_length_b     3.97688
_cell_length_c     13.17230
_cell_angle_alpha  90.00176
_cell_angle_beta   89.98533
_cell_angle_gamma  59.99927
_cell_volume       180.44364
_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 0.62806 0.98060 0.67679 1.00000
  Na2 Na 0.96066 0.31451 0.90507 1.00000
  Ca1 Ca 0.29571 0.64431 0.43277 1.00000
  Ca2 Ca 0.29599 0.64414 0.14870 1.00000
  Ni1 Ni 0.62931 0.97742 0.29097 1.00000
  Ni2 Ni 0.96274 0.31069 0.29039 1.00000
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