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Ca7Ni3

Alexandria ALEX

Alex-ID: agm007804114 · Space group: P6_3mc (#186)

Alexandria Database API

Basic Information

Formula
Ca7Ni3
Alex-ID
agm007804114
Elements
2
Sites
20
Space group
P6_3mc (#186)
Crystal system
hexagonal
Volume
563.16
ų
Cell a
10.0316
Å
Cell b
10.0316
Å
Cell c
6.4620
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca7Ni3
Ca
14.00 · 70.0%
Ni
6.00 · 30.0%

Energy & Stability

Energy above hull
0.0525
eV/atom
Formation energy
-0.0661
eV/atom
Corrected total energy
-64.0549
eV
Raw total energy
-64.0549
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.8531
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B7_58_spg194

Decomposition

Ca2Ni Ca

Computed at

2024-04-21 10:48:49.286697

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: agm007804114).

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 agm007804114
data_agm007804114
_cell_length_a     10.03157
_cell_length_b     10.03157
_cell_length_c     6.46197
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       563.16229
_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 0.66667 0.33333 0.15815 1.00000
  Ca2 Ca 0.33333 0.66667 0.65815 1.00000
  Ca3 Ca 0.87501 0.75001 0.93298 1.00000
  Ca4 Ca 0.87501 0.12499 0.93298 1.00000
  Ca5 Ca 0.24999 0.12499 0.93298 1.00000
  Ca6 Ca 0.12499 0.24999 0.43298 1.00000
  Ca7 Ca 0.12499 0.87501 0.43298 1.00000
  Ca8 Ca 0.75001 0.87501 0.43298 1.00000
  Ca9 Ca 0.45919 0.91838 0.12554 1.00000
  Ca10 Ca 0.45919 0.54081 0.12554 1.00000
  Ca11 Ca 0.08162 0.54081 0.12554 1.00000
  Ca12 Ca 0.54081 0.08162 0.62554 1.00000
  Ca13 Ca 0.54081 0.45919 0.62554 1.00000
  Ca14 Ca 0.91838 0.45919 0.62554 1.00000
  Ni1 Ni 0.18841 0.37682 0.85810 1.00000
  Ni2 Ni 0.18841 0.81159 0.85810 1.00000
  Ni3 Ni 0.62318 0.81159 0.85810 1.00000
  Ni4 Ni 0.81159 0.62318 0.35810 1.00000
  Ni5 Ni 0.81159 0.18841 0.35810 1.00000
  Ni6 Ni 0.37682 0.18841 0.35810 1.00000
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