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AcNb(CoSn)2

Alexandria ALEX

Alex-ID: agm045495582 · Space group: P-3m1 (#164)

Alexandria Database API

Basic Information

Formula
AcNb(CoSn)2
Alex-ID
agm045495582
Elements
4
Sites
6
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
129.89
ų
Cell a
4.2982
Å
Cell b
4.2982
Å
Cell c
8.1182
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcNb(CoSn)2
Ac
1.00 · 16.7%
Nb
1.00 · 16.7%
Co
2.00 · 33.3%
Sn
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0658
eV/atom
Formation energy
-0.3564
eV/atom
Corrected total energy
-38.5700
eV
Raw total energy
-38.5700
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.2557
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

ABC2D2_523_spg12

Decomposition

Ac3Sn4 NbCo3 NbCoSn Co

Computed at

2024-12-03 00:53:22

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: agm045495582).

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 agm045495582
data_agm045495582
_cell_length_a     4.29823
_cell_length_b     4.29823
_cell_length_c     8.11824
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       129.88892
_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 0.50000 1.00000
  Nb1 Nb 0.00000 0.00000 0.00000 1.00000
  Co1 Co 0.66667 0.33333 0.09447 1.00000
  Co2 Co 0.33333 0.66667 0.90553 1.00000
  Sn1 Sn 0.66667 0.33333 0.77508 1.00000
  Sn2 Sn 0.33333 0.66667 0.22492 1.00000
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