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TaNb3As

Alexandria ALEX

Alex-ID: agm003733115 · Space group: C2/m (#12)

Basic Information

Formula
TaNb3As
Alex-ID
agm003733115
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
194.98
ų
Cell a
4.7953
Å
Cell b
5.4803
Å
Cell c
8.7449
Å
α angle
107.33
°
β angle
90.00
°
γ angle
115.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TaNb3As
Ta
2.00 · 20.0%
Nb
6.00 · 60.0%
As
2.00 · 20.0%

Energy & Stability

Energy above hull
0.3669
eV/atom
Formation energy
0.0098
eV/atom
Corrected total energy
-93.3249
eV
Raw total energy
-93.3249
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0090
eV
DOS at Fermi level
9.6052
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_5018_spg12

Decomposition

Nb3As Ta

Computed at

2022-04-15 10:43:25.180978

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: agm003733115).

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 agm003733115
data_agm003733115
_cell_length_a     4.79531
_cell_length_b     5.48025
_cell_length_c     8.74494
_cell_angle_alpha  107.33229
_cell_angle_beta   90.00000
_cell_angle_gamma  115.94500
_cell_volume       194.98009
_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
  Ta1 Ta 0.37094 0.74188 0.53878 1.00000
  Ta2 Ta 0.62906 0.25812 0.46122 1.00000
  Nb1 Nb 0.86910 0.73819 0.73687 1.00000
  Nb2 Nb 0.13090 0.26181 0.26313 1.00000
  Nb3 Nb 0.60685 0.21370 0.82526 1.00000
  Nb4 Nb 0.39315 0.78630 0.17474 1.00000
  Nb5 Nb 0.87304 0.74609 0.35922 1.00000
  Nb6 Nb 0.12696 0.25391 0.64078 1.00000
  As1 As 0.13502 0.27004 0.95124 1.00000
  As2 As 0.86498 0.72996 0.04876 1.00000
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