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NbTeAs

Alexandria ALEX

Alex-ID: agm002136298 · Space group: Immm (#71)

Basic Information

Formula
NbTeAs
Alex-ID
agm002136298
Elements
3
Sites
6
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
128.92
ų
Cell a
3.6303
Å
Cell b
5.4168
Å
Cell c
7.3241
Å
α angle
111.75
°
β angle
104.35
°
γ angle
89.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NbTeAs
Nb
2.00 · 33.3%
Te
2.00 · 33.3%
As
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0708
eV/atom
Formation energy
-0.4380
eV/atom
Corrected total energy
-38.3498
eV
Raw total energy
-38.3498
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0552
eV
DOS at Fermi level
4.5035
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_42_spg71

Decomposition

NbTe4 NbAs2 NbAs

Computed at

2023-03-24 06:37:50.380675

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: agm002136298).

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 agm002136298
data_agm002136298
_cell_length_a     3.63026
_cell_length_b     5.41680
_cell_length_c     7.32408
_cell_angle_alpha  111.75418
_cell_angle_beta   104.34763
_cell_angle_gamma  89.98442
_cell_volume       128.92173
_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
  Nb1 Nb 0.38615 0.88539 0.77230 1.00000
  Nb2 Nb 0.61385 0.11461 0.22770 1.00000
  Te1 Te 0.70944 0.70958 0.41940 1.00000
  Te2 Te 0.29056 0.29042 0.58060 1.00000
  As1 As 0.00000 0.75057 0.00025 1.00000
  As2 As 1.00000 0.24943 0.99975 1.00000
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