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TiNb3Sb

Alexandria ALEX

Alex-ID: agm002615519 · Space group: Pm-3m (#221)

Basic Information

Formula
TiNb3Sb
Alex-ID
agm002615519
Elements
3
Sites
5
Space group
Pm-3m (#221)
Crystal system
cubic
Volume
124.88
ų
Cell a
4.9984
Å
Cell b
4.9984
Å
Cell c
4.9984
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TiNb3Sb
Sb
1.00 · 20.0%
Nb
3.00 · 60.0%
Ti
1.00 · 20.0%

Energy & Stability

Energy above hull
1.7153
eV/atom
Formation energy
1.4483
eV/atom
Corrected total energy
-34.9851
eV
Raw total energy
-34.9851
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.5255
Total magnetisation
-0.0004
μB

Additional Information

Prototype ID

ABC3_0_spg221

Decomposition

Ti2NbSb TiNb17 Nb3Sb

Computed at

2015-12-16 22:20:49

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: agm002615519).

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 agm002615519
data_agm002615519
_cell_length_a     4.99844
_cell_length_b     4.99844
_cell_length_c     4.99844
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       124.88316
_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 0.00000 0.00000 0.00000 1.00000
  Nb1 Nb 0.00000 0.50000 0.00000 1.00000
  Nb2 Nb 0.00000 0.00000 0.50000 1.00000
  Nb3 Nb 0.50000 0.00000 0.00000 1.00000
  Ti1 Ti 0.50000 0.50000 0.50000 1.00000
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