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Ta3Mo4

Alexandria ALEX

Alex-ID: agm003258754 · Space group: I4/mmm (#139)

Basic Information

Formula
Ta3Mo4
Alex-ID
agm003258754
Elements
2
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
117.00
ų
Cell a
11.5491
Å
Cell b
11.5491
Å
Cell c
11.5491
Å
α angle
164.00
°
β angle
164.00
°
γ angle
22.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta3Mo4
Mo
4.00 · 57.1%
Ta
3.00 · 42.9%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.1998
eV/atom
Corrected total energy
-80.2812
eV
Raw total energy
-80.2812
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.9014
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4_21_spg139

Decomposition

Ta3Mo4

Computed at

2021-12-07 05:43:27

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: agm003258754).

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 agm003258754
data_agm003258754
_cell_length_a     11.54914
_cell_length_b     11.54914
_cell_length_c     11.54914
_cell_angle_alpha  164.00104
_cell_angle_beta   164.00104
_cell_angle_gamma  22.70074
_cell_volume       116.99987
_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 0.99771 0.99771 0.00000 1.00000
  Mo2 Mo 0.43086 0.43086 1.00000 1.00000
  Mo3 Mo 0.28642 0.28642 1.00000 1.00000
  Mo4 Mo 0.14215 0.14215 0.00000 1.00000
  Ta1 Ta 0.85700 0.85700 0.00000 1.00000
  Ta2 Ta 0.71429 0.71429 0.00000 1.00000
  Ta3 Ta 0.57157 0.57157 1.00000 1.00000
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