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Ca4NiAg

Alexandria ALEX

Alex-ID: agm005806451 · Space group: C2/c (#15)

Basic Information

Formula
Ca4NiAg
Alex-ID
agm005806451
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
357.02
ų
Cell a
6.5483
Å
Cell b
8.3320
Å
Cell c
8.3320
Å
α angle
111.55
°
β angle
107.54
°
γ angle
107.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca4NiAg
Ca
8.00 · 66.7%
Ni
2.00 · 16.7%
Ag
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0398
eV/atom
Formation energy
-0.1520
eV/atom
Corrected total energy
-35.1103
eV
Raw total energy
-35.1103
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0310
eV
DOS at Fermi level
9.2759
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_167_spg15

Decomposition

Ca3Ag Ca5Ag3 Ca2Ni

Computed at

2023-07-27 08:45:44.322737

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: agm005806451).

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 agm005806451
data_agm005806451
_cell_length_a     6.54831
_cell_length_b     8.33202
_cell_length_c     8.33202
_cell_angle_alpha  111.54544
_cell_angle_beta   107.53978
_cell_angle_gamma  107.53974
_cell_volume       357.02338
_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 0.78419 0.64918 0.77122 1.00000
  Ca2 Ca 0.09121 0.94482 0.29262 1.00000
  Ca3 Ca 0.71581 0.22878 0.35082 1.00000
  Ca4 Ca 0.40879 0.70738 0.05518 1.00000
  Ca5 Ca 0.59121 0.29262 0.94482 1.00000
  Ca6 Ca 0.28419 0.77122 0.64918 1.00000
  Ca7 Ca 0.90879 0.05518 0.70738 1.00000
  Ca8 Ca 0.21581 0.35082 0.22878 1.00000
  Ni1 Ni 0.25000 0.99852 0.00148 1.00000
  Ni2 Ni 0.75000 0.00148 0.99852 1.00000
  Ag1 Ag 0.75000 0.63545 0.36455 1.00000
  Ag2 Ag 0.25000 0.36455 0.63545 1.00000
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