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Ac3(NiAg2)2

Alexandria ALEX

Alex-ID: agm005607174 · Space group: C2/m (#12)

Basic Information

Formula
Ac3(NiAg2)2
Alex-ID
agm005607174
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
229.42
ų
Cell a
4.4675
Å
Cell b
6.3321
Å
Cell c
9.3670
Å
α angle
68.90
°
β angle
76.20
°
γ angle
69.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac3(NiAg2)2
Ac
3.00 · 33.3%
Ni
2.00 · 22.2%
Ag
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0551
eV/atom
Formation energy
-0.2355
eV/atom
Corrected total energy
-37.4176
eV
Raw total energy
-37.4176
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.8476
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_33_spg2

Decomposition

AcNi2 AcAg2

Computed at

2023-06-27 16:35:45.074672

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: agm005607174).

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 agm005607174
data_agm005607174
_cell_length_a     4.46746
_cell_length_b     6.33211
_cell_length_c     9.36697
_cell_angle_alpha  68.89763
_cell_angle_beta   76.20381
_cell_angle_gamma  69.34364
_cell_volume       229.42202
_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
  Ac1 Ac 0.31927 0.71245 0.64901 1.00000
  Ac2 Ac 0.00000 0.00000 0.00000 1.00000
  Ac3 Ac 0.68073 0.28755 0.35099 1.00000
  Ni1 Ni 0.38690 0.95092 0.27528 1.00000
  Ni2 Ni 0.61310 0.04908 0.72472 1.00000
  Ag1 Ag 0.27892 0.37262 0.06955 1.00000
  Ag2 Ag 0.72108 0.62738 0.93045 1.00000
  Ag3 Ag 0.03996 0.29114 0.62894 1.00000
  Ag4 Ag 0.96004 0.70886 0.37106 1.00000
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