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AcSiNi3B

Alexandria ALEX

Alex-ID: agm005043600 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
AcSiNi3B
Alex-ID
agm005043600
Elements
4
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
181.57
ų
Cell a
6.1664
Å
Cell b
5.3763
Å
Cell c
6.1009
Å
α angle
116.14
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcSiNi3B
Ac
2.00 · 16.7%
Si
2.00 · 16.7%
Ni
6.00 · 50.0%
B
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0907
eV/atom
Formation energy
-0.4503
eV/atom
Corrected total energy
-72.5247
eV
Raw total energy
-72.5247
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0670
eV
DOS at Fermi level
5.3360
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD3_372_spg63

Decomposition

AcSi3Ni5 AcSiNi2 Ac(Ni2B)6 AcB6

Computed at

2022-07-05 11:45:55.054135

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: agm005043600).

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 agm005043600
data_agm005043600
_cell_length_a     6.16640
_cell_length_b     5.37631
_cell_length_c     6.10094
_cell_angle_alpha  116.14304
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       181.56923
_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 0.75000 0.27249 0.54498 1.00000
  Ac2 Ac 0.25000 0.72751 0.45502 1.00000
  Si1 Si 0.25000 0.39555 0.79111 1.00000
  Si2 Si 0.75000 0.60445 0.20889 1.00000
  Ni1 Ni 0.25000 0.17989 0.35978 1.00000
  Ni2 Ni 0.00000 0.23302 0.00000 1.00000
  Ni3 Ni 0.50000 0.76698 0.00000 1.00000
  Ni4 Ni 0.50000 0.23302 0.00000 1.00000
  Ni5 Ni 0.00000 0.76698 0.00000 1.00000
  Ni6 Ni 0.75000 0.82011 0.64022 1.00000
  B1 B 0.25000 0.99998 0.99996 1.00000
  B2 B 0.75000 0.00002 0.00004 1.00000
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