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TaFeMo

Alexandria ALEX

Alex-ID: agm005695487 · Space group: P4/nmm (#129)

Basic Information

Formula
TaFeMo
Alex-ID
agm005695487
Elements
3
Sites
6
Space group
P4/nmm (#129)
Crystal system
tetragonal
Volume
90.98
ų
Cell a
3.1492
Å
Cell b
3.1489
Å
Cell c
9.1750
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TaFeMo
Ta
2.00 · 33.3%
Fe
2.00 · 33.3%
Mo
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0817
eV/atom
Formation energy
-0.1153
eV/atom
Corrected total energy
-62.9849
eV
Raw total energy
-62.9849
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0225
eV
DOS at Fermi level
3.2164
Total magnetisation
3.3223
μB

Additional Information

Prototype ID

ABC_10608_spg129

Decomposition

TaMo2 TaFe2

Computed at

2023-06-19 08:50:06.760117

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: agm005695487).

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 agm005695487
data_agm005695487
_cell_length_a     3.14920
_cell_length_b     3.14889
_cell_length_c     9.17502
_cell_angle_alpha  90.00141
_cell_angle_beta   89.99594
_cell_angle_gamma  89.99828
_cell_volume       90.98391
_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 0.87260 0.29109 0.48625 1.00000
  Ta2 Ta 0.37225 0.79113 0.02605 1.00000
  Fe1 Fe 0.87228 0.29108 0.18200 1.00000
  Fe2 Fe 0.37257 0.79110 0.33030 1.00000
  Mo1 Mo 0.87237 0.29116 0.83965 1.00000
  Mo2 Mo 0.37250 0.79114 0.67265 1.00000
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