Navigation

HEAS Data Platform · Materials Science Database

Ta2Nb5Fe2W

Alexandria ALEX

Alex-ID: agm005143312 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Ta2Nb5Fe2W
Alex-ID
agm005143312
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
342.10
ų
Cell a
3.2482
Å
Cell b
10.2624
Å
Cell c
10.2624
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta2Nb5Fe2W
Ta
4.00 · 20.0%
Nb
10.00 · 50.0%
Fe
4.00 · 20.0%
W
2.00 · 10.0%

Energy & Stability

Energy above hull
0.2098
eV/atom
Formation energy
0.1038
eV/atom
Corrected total energy
-205.7900
eV
Raw total energy
-205.7899
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.8385
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D5_49_spg127

Decomposition

Nb15W TaNb10 Ta6Fe7 NbW

Computed at

2022-07-14 19:04:17.924154

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: agm005143312).

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 agm005143312
data_agm005143312
_cell_length_a     3.24821
_cell_length_b     10.26245
_cell_length_c     10.26245
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       342.09508
_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 0.00000 0.67547 0.17547 1.00000
  Ta2 Ta 0.00000 0.32453 0.82453 1.00000
  Ta3 Ta 0.00000 0.17547 0.32453 1.00000
  Ta4 Ta 0.00000 0.82453 0.67547 1.00000
  Nb1 Nb 0.50000 0.20470 0.06540 1.00000
  Nb2 Nb 0.50000 0.79530 0.93460 1.00000
  Nb3 Nb 0.50000 0.06540 0.79530 1.00000
  Nb4 Nb 0.50000 0.70470 0.43460 1.00000
  Nb5 Nb 0.50000 0.93460 0.20470 1.00000
  Nb6 Nb 0.50000 0.29530 0.56540 1.00000
  Nb7 Nb 0.50000 0.56540 0.70470 1.00000
  Nb8 Nb 0.50000 0.43460 0.29530 1.00000
  Nb9 Nb 0.50000 0.50000 0.00000 1.00000
  Nb10 Nb 0.50000 0.00000 0.50000 1.00000
  Fe1 Fe 0.00000 0.12574 0.62574 1.00000
  Fe2 Fe 0.00000 0.87426 0.37426 1.00000
  Fe3 Fe 0.00000 0.62574 0.87426 1.00000
  Fe4 Fe 0.00000 0.37426 0.12574 1.00000
  W1 W 0.00000 0.00000 0.00000 1.00000
  W2 W 0.00000 0.50000 0.50000 1.00000
Get direct link