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TaFe2Mo

Alexandria ALEX

Alex-ID: agm002828958 · Space group: I-42d (#122)

Basic Information

Formula
TaFe2Mo
Alex-ID
agm002828958
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
119.29
ų
Cell a
6.7433
Å
Cell b
6.7433
Å
Cell c
5.4422
Å
α angle
51.72
°
β angle
51.72
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TaFe2Mo
Mo
2.00 · 25.0%
Fe
4.00 · 50.0%
Ta
2.00 · 25.0%

Energy & Stability

Energy above hull
0.7189
eV/atom
Formation energy
0.5540
eV/atom
Corrected total energy
-74.7861
eV
Raw total energy
-74.7861
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.4179
Total magnetisation
6.1733
μB

Additional Information

Prototype ID

ABC2_185_spg122

Decomposition

TaMo7 TaFe2 Fe

Computed at

2017-01-20 21:11:53

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: agm002828958).

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 agm002828958
data_agm002828958
_cell_length_a     6.74330
_cell_length_b     6.74330
_cell_length_c     5.44221
_cell_angle_alpha  51.71766
_cell_angle_beta   51.71766
_cell_angle_gamma  90.00000
_cell_volume       119.28615
_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
  Mo1 Mo 0.50000 0.50000 0.00000 1.00000
  Mo2 Mo 0.25000 0.75000 0.50000 1.00000
  Fe1 Fe 0.61553 0.12500 0.25000 1.00000
  Fe2 Fe 0.13447 0.62500 0.25000 1.00000
  Fe3 Fe 0.37500 0.38447 0.75000 1.00000
  Fe4 Fe 0.87500 0.86553 0.75000 1.00000
  Ta1 Ta 0.00000 0.00000 0.00000 1.00000
  Ta2 Ta 0.75000 0.25000 0.50000 1.00000
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