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HEAS Data Platform · Materials Science Database

Ac7Ni3Ag2

Alexandria ALEX

Alex-ID: agm101504580 · Space group: P1 (#1)

Basic Information

Formula
Ac7Ni3Ag2
Alex-ID
agm101504580
Elements
3
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
374.98
ų
Cell a
6.6182
Å
Cell b
7.0746
Å
Cell c
10.4749
Å
α angle
94.31
°
β angle
111.11
°
γ angle
120.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac7Ni3Ag2
Ac
7.00 · 58.3%
Ni
3.00 · 25.0%
Ag
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0796
eV/atom
Formation energy
-0.1506
eV/atom
Corrected total energy
-53.6204
eV
Raw total energy
-53.6204
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.2497
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A2B3C7_943_spg1

Decomposition

AcNi Ac2Ni AcAg

Computed at

2025-05-18 22:49:50

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: agm101504580).

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 agm101504580
data_agm101504580
_cell_length_a     6.61816
_cell_length_b     7.07462
_cell_length_c     10.47495
_cell_angle_alpha  94.30567
_cell_angle_beta   111.10992
_cell_angle_gamma  120.19009
_cell_volume       374.98359
_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 0.11137 0.63116 0.41841 1.00000
  Ac2 Ac 0.29668 0.24182 0.25080 1.00000
  Ac3 Ac 0.75670 0.93732 0.36385 1.00000
  Ac4 Ac 0.12315 0.66767 0.03854 1.00000
  Ac5 Ac 0.55905 0.74052 0.81423 1.00000
  Ac6 Ac 0.75376 0.30094 0.64931 1.00000
  Ac7 Ac 0.19656 0.05872 0.76787 1.00000
  Ni1 Ni 0.01542 0.23645 0.93406 1.00000
  Ni2 Ni 0.25739 0.32271 0.55460 1.00000
  Ni3 Ni 0.63105 0.64754 0.54015 1.00000
  Ag1 Ag 0.71117 0.18021 0.08707 1.00000
  Ag2 Ag 0.58769 0.53494 0.08110 1.00000
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