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Ta2Mo2As

Alexandria ALEX

Alex-ID: agm002958077 · Space group: P4/mbm (#127)

Basic Information

Formula
Ta2Mo2As
Alex-ID
agm002958077
Elements
3
Sites
10
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
182.92
ų
Cell a
7.4646
Å
Cell b
7.4646
Å
Cell c
3.2829
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta2Mo2As
Mo
4.00 · 40.0%
As
2.00 · 20.0%
Ta
4.00 · 40.0%

Energy & Stability

Energy above hull
0.9376
eV/atom
Formation energy
0.6075
eV/atom
Corrected total energy
-93.9595
eV
Raw total energy
-93.9595
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.0497
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_3_spg127

Decomposition

TaMo2 TaAs

Computed at

2016-12-02 15:00:28

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: agm002958077).

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 agm002958077
data_agm002958077
_cell_length_a     7.46456
_cell_length_b     7.46456
_cell_length_c     3.28290
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       182.92202
_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 0.14580 0.64580 0.50000 1.00000
  Mo2 Mo 0.64580 0.85420 0.50000 1.00000
  Mo3 Mo 0.85420 0.35420 0.50000 1.00000
  Mo4 Mo 0.35420 0.14580 0.50000 1.00000
  As1 As 0.00000 0.00000 0.00000 1.00000
  As2 As 0.50000 0.50000 0.00000 1.00000
  Ta1 Ta 0.35237 0.85237 0.00000 1.00000
  Ta2 Ta 0.85237 0.64763 0.00000 1.00000
  Ta3 Ta 0.64763 0.14763 0.00000 1.00000
  Ta4 Ta 0.14763 0.35237 0.00000 1.00000
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