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SrNbCu

Alexandria ALEX

Alex-ID: agm003061978 · Space group: Ima2 (#46)

Basic Information

Formula
SrNbCu
Alex-ID
agm003061978
Elements
3
Sites
6
Space group
Ima2 (#46)
Crystal system
orthorhombic
Volume
140.56
ų
Cell a
4.4541
Å
Cell b
6.0459
Å
Cell c
6.0442
Å
α angle
84.38
°
β angle
111.60
°
γ angle
111.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrNbCu
Sr
2.00 · 33.3%
Nb
2.00 · 33.3%
Cu
2.00 · 33.3%

Energy & Stability

Energy above hull
0.5127
eV/atom
Formation energy
0.4607
eV/atom
Corrected total energy
-29.0744
eV
Raw total energy
-29.0744
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0531
eV
DOS at Fermi level
2.5705
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_33_spg12

Decomposition

Nb SrCu

Computed at

2015-05-03 02:26:42

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: agm003061978).

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 agm003061978
data_agm003061978
_cell_length_a     4.45409
_cell_length_b     6.04589
_cell_length_c     6.04420
_cell_angle_alpha  84.37928
_cell_angle_beta   111.60207
_cell_angle_gamma  111.60870
_cell_volume       140.56298
_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
  Sr1 Sr 0.66581 0.92866 0.09140 1.00000
  Sr2 Sr 0.16588 0.29612 0.72409 1.00000
  Nb1 Nb 0.49673 0.35297 0.32938 1.00000
  Nb2 Nb 0.99680 0.53405 0.14848 1.00000
  Cu1 Cu 0.33603 0.86742 0.49306 1.00000
  Cu2 Cu 0.83597 0.69790 0.66205 1.00000
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