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TaMo4N5

Alexandria ALEX

Alex-ID: agm057704866 · Space group: P-1 (#2)

Basic Information

Formula
TaMo4N5
Alex-ID
agm057704866
Elements
3
Sites
10
Space group
P-1 (#2)
Crystal system
triclinic
Volume
122.31
ų
Cell a
4.1891
Å
Cell b
5.4205
Å
Cell c
6.6481
Å
α angle
66.48
°
β angle
68.78
°
γ angle
65.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TaMo4N5
Ta
1.00 · 10.0%
Mo
4.00 · 40.0%
N
5.00 · 50.0%

Energy & Stability

Energy above hull
0.2339
eV/atom
Formation energy
-0.4848
eV/atom
Corrected total energy
-99.7874
eV
Raw total energy
-99.7874
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0331
eV
DOS at Fermi level
5.4985
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_325_spg107

Decomposition

MoN TaN

Computed at

2024-10-15 12:33:09.838290

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: agm057704866).

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 agm057704866
data_agm057704866
_cell_length_a     4.18910
_cell_length_b     5.42055
_cell_length_c     6.64813
_cell_angle_alpha  66.48055
_cell_angle_beta   68.77719
_cell_angle_gamma  65.37371
_cell_volume       122.31195
_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 0.00000 0.00000 0.00000 1.00000
  Mo1 Mo 0.82389 0.77276 0.50320 1.00000
  Mo2 Mo 0.57613 0.59580 0.25728 1.00000
  Mo3 Mo 0.42387 0.40420 0.74272 1.00000
  Mo4 Mo 0.17611 0.22724 0.49680 1.00000
  N1 N 0.26617 0.82340 0.71900 1.00000
  N2 N 0.08645 0.59666 0.23379 1.00000
  N3 N 0.91355 0.40334 0.76621 1.00000
  N4 N 0.73383 0.17660 0.28100 1.00000
  N5 N 0.50000 0.00000 0.00000 1.00000
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