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Ca3NiAg2

Alexandria ALEX

Alex-ID: agm033994717 · Space group: C2/m (#12)

Basic Information

Formula
Ca3NiAg2
Alex-ID
agm033994717
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
287.31
ų
Cell a
5.1355
Å
Cell b
8.0569
Å
Cell c
8.1477
Å
α angle
66.82
°
β angle
71.89
°
γ angle
71.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca3NiAg2
Ca
6.00 · 50.0%
Ni
2.00 · 16.7%
Ag
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0811
eV/atom
Formation energy
-0.1961
eV/atom
Corrected total energy
-37.3386
eV
Raw total energy
-37.3386
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0032
eV
DOS at Fermi level
7.1230
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_467_spg2

Decomposition

Ca3Ag2 CaNi2 CaAg

Computed at

2025-04-13 13:36:36

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: agm033994717).

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 agm033994717
data_agm033994717
_cell_length_a     5.13551
_cell_length_b     8.05693
_cell_length_c     8.14771
_cell_angle_alpha  66.81980
_cell_angle_beta   71.88927
_cell_angle_gamma  71.64557
_cell_volume       287.31411
_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 0.42035 0.91956 0.24041 1.00000
  Ca2 Ca 0.24939 0.73243 0.77019 1.00000
  Ca3 Ca 0.57965 0.08044 0.75959 1.00000
  Ca4 Ca 0.90616 0.42173 0.76611 1.00000
  Ca5 Ca 0.09384 0.57827 0.23389 1.00000
  Ca6 Ca 0.75061 0.26757 0.22981 1.00000
  Ni1 Ni 0.66271 0.67385 0.00060 1.00000
  Ni2 Ni 0.33729 0.32615 0.99940 1.00000
  Ag1 Ag 0.00000 0.00000 0.00000 1.00000
  Ag2 Ag 0.50000 0.50000 0.50000 1.00000
  Ag3 Ag 0.16660 0.16280 0.50172 1.00000
  Ag4 Ag 0.83340 0.83720 0.49828 1.00000
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