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AcCuNiSb2

Alexandria ALEX

Alex-ID: agm005021132 · Space group: I-4m2 (#119)

Basic Information

Formula
AcCuNiSb2
Alex-ID
agm005021132
Elements
4
Sites
5
Space group
I-4m2 (#119)
Crystal system
tetragonal
Volume
113.79
ų
Cell a
4.4823
Å
Cell b
4.4823
Å
Cell c
6.4903
Å
α angle
110.20
°
β angle
110.20
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcCuNiSb2
Ac
1.00 · 20.0%
Cu
1.00 · 20.0%
Ni
1.00 · 20.0%
Sb
2.00 · 40.0%

Energy & Stability

Energy above hull
0.0917
eV/atom
Formation energy
-0.5111
eV/atom
Corrected total energy
-24.8527
eV
Raw total energy
-24.8527
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.8637
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_1563_spg119

Decomposition

Ac2CuNi3Sb4 AcCuSb2 Cu

Computed at

2022-07-04 16:44:17.834158

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: agm005021132).

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 agm005021132
data_agm005021132
_cell_length_a     4.48234
_cell_length_b     4.48234
_cell_length_c     6.49031
_cell_angle_alpha  110.20076
_cell_angle_beta   110.20076
_cell_angle_gamma  90.00000
_cell_volume       113.79321
_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 0.00000 0.00000 0.00000 1.00000
  Cu1 Cu 0.75000 0.25000 0.50000 1.00000
  Ni1 Ni 0.25000 0.75000 0.50000 1.00000
  Sb1 Sb 0.63737 0.63737 0.27475 1.00000
  Sb2 Sb 0.36263 0.36263 0.72525 1.00000
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