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CaNi

Alexandria ALEX

Alex-ID: agm004448469 · Space group: Fddd (#70)

Alexandria Database API

Basic Information

Formula
CaNi
Alex-ID
agm004448469
Elements
2
Sites
32
Space group
Fddd (#70)
Crystal system
orthorhombic
Volume
664.66
ų
Cell a
5.5930
Å
Cell b
13.9177
Å
Cell c
8.5386
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaNi
Ca
16.00 · 50.0%
Ni
16.00 · 50.0%

Energy & Stability

Energy above hull
0.2906
eV/atom
Formation energy
0.1314
eV/atom
Corrected total energy
-120.3688
eV
Raw total energy
-120.3688
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
29.5914
Total magnetisation
0.0023
μB

Additional Information

Prototype ID

AB_2169_spg70

Decomposition

Ca2Ni CaNi2

Computed at

2022-05-29 15:41:59.051649

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: agm004448469).

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 agm004448469
data_agm004448469
_cell_length_a     5.59303
_cell_length_b     13.91767
_cell_length_c     8.53858
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       664.65920
_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 0.67578 1.00000
  Ca2 Ca 0.00000 0.00000 0.32422 1.00000
  Ca3 Ca 0.25000 0.75000 0.57422 1.00000
  Ca4 Ca 0.25000 0.75000 0.92578 1.00000
  Ca5 Ca 0.00000 0.50000 0.17578 1.00000
  Ca6 Ca 0.00000 0.50000 0.82422 1.00000
  Ca7 Ca 0.25000 0.25000 0.07422 1.00000
  Ca8 Ca 0.25000 0.25000 0.42578 1.00000
  Ca9 Ca 0.50000 0.00000 0.17578 1.00000
  Ca10 Ca 0.50000 0.00000 0.82422 1.00000
  Ca11 Ca 0.75000 0.75000 0.07422 1.00000
  Ca12 Ca 0.75000 0.75000 0.42578 1.00000
  Ca13 Ca 0.50000 0.50000 0.67578 1.00000
  Ca14 Ca 0.50000 0.50000 0.32422 1.00000
  Ca15 Ca 0.75000 0.25000 0.57422 1.00000
  Ca16 Ca 0.75000 0.25000 0.92578 1.00000
  Ni1 Ni 0.00000 0.08240 0.00000 1.00000
  Ni2 Ni 0.00000 0.91760 0.00000 1.00000
  Ni3 Ni 0.25000 0.66760 0.25000 1.00000
  Ni4 Ni 0.25000 0.83240 0.25000 1.00000
  Ni5 Ni 0.00000 0.58240 0.50000 1.00000
  Ni6 Ni 0.00000 0.41760 0.50000 1.00000
  Ni7 Ni 0.25000 0.16760 0.75000 1.00000
  Ni8 Ni 0.25000 0.33240 0.75000 1.00000
  Ni9 Ni 0.50000 0.08240 0.50000 1.00000
  Ni10 Ni 0.50000 0.91760 0.50000 1.00000
  Ni11 Ni 0.75000 0.66760 0.75000 1.00000
  Ni12 Ni 0.75000 0.83240 0.75000 1.00000
  Ni13 Ni 0.50000 0.58240 0.00000 1.00000
  Ni14 Ni 0.50000 0.41760 0.00000 1.00000
  Ni15 Ni 0.75000 0.16760 0.25000 1.00000
  Ni16 Ni 0.75000 0.33240 0.25000 1.00000
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