Navigation

HEAS Data Platform · Materials Science Database

Ta4MnNb3

Alexandria ALEX

Alex-ID: agm005996593 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Ta4MnNb3
Alex-ID
agm005996593
Elements
3
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
138.49
ų
Cell a
3.2313
Å
Cell b
3.2313
Å
Cell c
13.2632
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta4MnNb3
Nb
3.00 · 37.5%
Mn
1.00 · 12.5%
Ta
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0421
eV/atom
Formation energy
-0.0357
eV/atom
Corrected total energy
-87.0750
eV
Raw total energy
-87.0749
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.8711
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_1146_spg123

Decomposition

Ta2Nb TaMn TaNb4

Computed at

2023-09-30 06:04:22.825305

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: agm005996593).

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 agm005996593
data_agm005996593
_cell_length_a     3.23134
_cell_length_b     3.23134
_cell_length_c     13.26318
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       138.48827
_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 0.50000 0.50000 0.24300 1.00000
  Nb2 Nb 0.50000 0.50000 0.50000 1.00000
  Nb3 Nb 0.50000 0.50000 0.75700 1.00000
  Mn1 Mn 0.50000 0.50000 0.00000 1.00000
  Ta1 Ta 0.00000 0.00000 0.88740 1.00000
  Ta2 Ta 0.00000 0.00000 0.11260 1.00000
  Ta3 Ta 0.00000 0.00000 0.36992 1.00000
  Ta4 Ta 0.00000 0.00000 0.63008 1.00000
Get direct link