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AcNi3SbAs

Alexandria ALEX

Alex-ID: agm005045656 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
AcNi3SbAs
Alex-ID
agm005045656
Elements
4
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
250.93
ų
Cell a
5.6957
Å
Cell b
6.1949
Å
Cell c
7.7570
Å
α angle
113.54
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcNi3SbAs
Ac
2.00 · 16.7%
Ni
6.00 · 50.0%
Sb
2.00 · 16.7%
As
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1985
eV/atom
Formation energy
-0.4197
eV/atom
Corrected total energy
-65.5009
eV
Raw total energy
-65.5009
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0181
eV
DOS at Fermi level
10.8055
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD3_370_spg63

Decomposition

Ac(NiSb)2 AcNi5As3 AcAs Ni

Computed at

2022-07-06 09:03:12.922596

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: agm005045656).

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 agm005045656
data_agm005045656
_cell_length_a     5.69566
_cell_length_b     6.19494
_cell_length_c     7.75697
_cell_angle_alpha  113.53532
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       250.93106
_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 0.21429 0.42858 1.00000
  Ac2 Ac 0.25000 0.78571 0.57142 1.00000
  Ni1 Ni 0.25000 0.25242 0.50485 1.00000
  Ni2 Ni 0.00000 0.20910 1.00000 1.00000
  Ni3 Ni 0.50000 0.79090 0.00000 1.00000
  Ni4 Ni 0.50000 0.20910 1.00000 1.00000
  Ni5 Ni 0.00000 0.79090 0.00000 1.00000
  Ni6 Ni 0.75000 0.74758 0.49515 1.00000
  Sb1 Sb 0.25000 0.42338 0.84677 1.00000
  Sb2 Sb 0.75000 0.57662 0.15323 1.00000
  As1 As 0.25000 0.09396 0.18792 1.00000
  As2 As 0.75000 0.90604 0.81208 1.00000
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