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NbSbPt

Alexandria ALEX

Alex-ID: agm002294591 · Space group: Pmmn (#59)

Basic Information

Formula
NbSbPt
Alex-ID
agm002294591
Elements
3
Sites
12
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
222.50
ų
Cell a
4.6307
Å
Cell b
5.7695
Å
Cell c
8.3281
Å
α angle
90.01
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NbSbPt
Sb
4.00 · 33.3%
Nb
4.00 · 33.3%
Pt
4.00 · 33.3%

Energy & Stability

Energy above hull
0.2883
eV/atom
Formation energy
-0.2248
eV/atom
Corrected total energy
-83.8189
eV
Raw total energy
-83.8188
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0055
eV
DOS at Fermi level
10.0791
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_31_spg59

Decomposition

Nb5Sb4 Sb2Pt NbPt

Computed at

2019-01-04 17:45:42

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: agm002294591).

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 agm002294591
data_agm002294591
_cell_length_a     4.63070
_cell_length_b     5.76948
_cell_length_c     8.32815
_cell_angle_alpha  90.01399
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       222.50075
_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
  Sb1 Sb 0.75000 0.25045 0.58644 1.00000
  Sb2 Sb 0.25000 0.25092 0.08297 1.00000
  Sb3 Sb 0.25000 0.74956 0.41355 1.00000
  Sb4 Sb 0.75000 0.74909 0.91706 1.00000
  Nb1 Nb 0.75000 0.98355 0.25993 1.00000
  Nb2 Nb 0.25000 0.01644 0.74006 1.00000
  Nb3 Nb 0.75000 0.51688 0.25976 1.00000
  Nb4 Nb 0.25000 0.48310 0.74024 1.00000
  Pt1 Pt 0.25000 0.75132 0.06414 1.00000
  Pt2 Pt 0.25000 0.24903 0.40282 1.00000
  Pt3 Pt 0.75000 0.75097 0.59717 1.00000
  Pt4 Pt 0.75000 0.24869 0.93585 1.00000
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