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HEAS Data Platform · Materials Science Database

Ca3V2Ni7

Alexandria ALEX

Alex-ID: agm101098345 · Space group: R-3m (#166)

Basic Information

Formula
Ca3V2Ni7
Alex-ID
agm101098345
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
184.76
ų
Cell a
8.5208
Å
Cell b
8.5208
Å
Cell c
8.5208
Å
α angle
35.32
°
β angle
35.32
°
γ angle
35.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca3V2Ni7
Ca
3.00 · 25.0%
V
2.00 · 16.7%
Ni
7.00 · 58.3%

Energy & Stability

Energy above hull
0.0832
eV/atom
Formation energy
-0.1166
eV/atom
Corrected total energy
-66.1301
eV
Raw total energy
-66.1301
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.2327
Total magnetisation
0.9261
μB

Additional Information

Prototype ID

A2B3C7_3_spg166

Decomposition

Ca2Ni VNi2 CaNi2

Computed at

2025-05-15 17:05:58

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: agm101098345).

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 agm101098345
data_agm101098345
_cell_length_a     8.52080
_cell_length_b     8.52080
_cell_length_c     8.52080
_cell_angle_alpha  35.32272
_cell_angle_beta   35.32272
_cell_angle_gamma  35.32272
_cell_volume       184.75792
_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
  Ca2 Ca 0.85991 0.85991 0.85991 1.00000
  Ca3 Ca 0.14009 0.14009 0.14009 1.00000
  V1 V 0.66925 0.66925 0.66925 1.00000
  V2 V 0.33075 0.33075 0.33075 1.00000
  Ni1 Ni 0.50000 0.50000 0.50000 1.00000
  Ni2 Ni 0.42522 0.42522 0.91178 1.00000
  Ni3 Ni 0.91178 0.42522 0.42522 1.00000
  Ni4 Ni 0.42522 0.91178 0.42522 1.00000
  Ni5 Ni 0.57478 0.57478 0.08822 1.00000
  Ni6 Ni 0.57478 0.08822 0.57478 1.00000
  Ni7 Ni 0.08822 0.57478 0.57478 1.00000
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