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Ta4Nb3Cr

Alexandria ALEX

Alex-ID: agm005996745 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Ta4Nb3Cr
Alex-ID
agm005996745
Elements
3
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
139.60
ų
Cell a
3.2465
Å
Cell b
3.2465
Å
Cell c
13.2456
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta4Nb3Cr
Cr
1.00 · 12.5%
Nb
3.00 · 37.5%
Ta
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0513
eV/atom
Formation energy
0.0096
eV/atom
Corrected total energy
-87.1665
eV
Raw total energy
-87.1665
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.5306
Total magnetisation
0.0006
μB

Additional Information

Prototype ID

AB3C4_38_spg123

Decomposition

Ta2Nb TaNb4 TaCr2

Computed at

2023-09-23 05:02:01.578334

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: agm005996745).

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 agm005996745
data_agm005996745
_cell_length_a     3.24646
_cell_length_b     3.24646
_cell_length_c     13.24559
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       139.60195
_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
  Cr1 Cr 0.50000 0.50000 0.00000 1.00000
  Nb1 Nb 0.50000 0.50000 0.24335 1.00000
  Nb2 Nb 0.50000 0.50000 0.50000 1.00000
  Nb3 Nb 0.50000 0.50000 0.75665 1.00000
  Ta1 Ta 0.00000 0.00000 0.88694 1.00000
  Ta2 Ta 0.00000 0.00000 0.11306 1.00000
  Ta3 Ta 0.00000 0.00000 0.37069 1.00000
  Ta4 Ta 0.00000 0.00000 0.62931 1.00000
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