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Ac3Si4Ni7

Alexandria ALEX

Alex-ID: agm005696274 · Space group: C2/m (#12)

Basic Information

Formula
Ac3Si4Ni7
Alex-ID
agm005696274
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
246.42
ų
Cell a
4.0224
Å
Cell b
8.4158
Å
Cell c
7.8384
Å
α angle
78.65
°
β angle
75.13
°
γ angle
76.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac3Si4Ni7
Ac
3.00 · 21.4%
Si
4.00 · 28.6%
Ni
7.00 · 50.0%

Energy & Stability

Energy above hull
0.0994
eV/atom
Formation energy
-0.5267
eV/atom
Corrected total energy
-81.8784
eV
Raw total energy
-81.8784
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.0922
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C7_33_spg12

Decomposition

Ac(SiNi)2 AcSiNi2 AcSi3Ni5

Computed at

2023-06-29 18:07:53.418034

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: agm005696274).

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 agm005696274
data_agm005696274
_cell_length_a     4.02243
_cell_length_b     8.41582
_cell_length_c     7.83837
_cell_angle_alpha  78.64717
_cell_angle_beta   75.13247
_cell_angle_gamma  76.17367
_cell_volume       246.41996
_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 0.30987 0.18530 0.19497 1.00000
  Ac2 Ac 0.69013 0.81470 0.80503 1.00000
  Ac3 Ac 0.00000 0.50000 0.50000 1.00000
  Si1 Si 0.67772 0.51003 0.13452 1.00000
  Si2 Si 0.32228 0.48997 0.86548 1.00000
  Si3 Si 0.89992 0.88284 0.31732 1.00000
  Si4 Si 0.10008 0.11716 0.68268 1.00000
  Ni1 Ni 0.30042 0.90414 0.49501 1.00000
  Ni2 Ni 0.50028 0.22257 0.77688 1.00000
  Ni3 Ni 0.87758 0.34351 0.90132 1.00000
  Ni4 Ni 0.69958 0.09586 0.50499 1.00000
  Ni5 Ni 0.12242 0.65649 0.09868 1.00000
  Ni6 Ni 0.00000 1.00000 0.00000 1.00000
  Ni7 Ni 0.49972 0.77743 0.22312 1.00000
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