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TiMoAs2

Alexandria ALEX

Alex-ID: agm003638121 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
TiMoAs2
Alex-ID
agm003638121
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
134.96
ų
Cell a
3.2944
Å
Cell b
7.4554
Å
Cell c
6.1729
Å
α angle
111.67
°
β angle
105.48
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TiMoAs2
Ti
2.00 · 25.0%
Mo
2.00 · 25.0%
As
4.00 · 50.0%

Energy & Stability

Energy above hull
0.3823
eV/atom
Formation energy
-0.2264
eV/atom
Corrected total energy
-57.8616
eV
Raw total energy
-57.8616
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0171
eV
DOS at Fermi level
7.2660
Total magnetisation
-0.0004
μB

Additional Information

Prototype ID

ABC2_1495_spg12

Decomposition

Mo2As3 Mo5As4 TiAs

Computed at

2022-04-15 05:42:01.814385

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: agm003638121).

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 agm003638121
data_agm003638121
_cell_length_a     3.29444
_cell_length_b     7.45539
_cell_length_c     6.17290
_cell_angle_alpha  111.67185
_cell_angle_beta   105.47675
_cell_angle_gamma  90.00000
_cell_volume       134.96432
_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
  Ti1 Ti 0.75001 0.25000 0.00000 1.00000
  Ti2 Ti 0.24999 0.75000 1.00000 1.00000
  Mo1 Mo 0.00000 0.00000 0.50000 1.00000
  Mo2 Mo 0.50000 0.50000 0.50000 1.00000
  As1 As 0.88033 0.62955 0.26067 1.00000
  As2 As 0.38034 0.12955 0.26067 1.00000
  As3 As 0.61966 0.87045 0.73933 1.00000
  As4 As 0.11967 0.37045 0.73933 1.00000
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