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TaMn3(MoN3)2

Alexandria ALEX

Alex-ID: agm040442001 · Space group: C2/m (#12)

Basic Information

Formula
TaMn3(MoN3)2
Alex-ID
agm040442001
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
124.38
ų
Cell a
5.1819
Å
Cell b
5.1819
Å
Cell c
5.6970
Å
α angle
77.68
°
β angle
77.68
°
γ angle
117.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TaMn3(MoN3)2
Ta
1.00 · 8.3%
Mn
3.00 · 25.0%
Mo
2.00 · 16.7%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1965
eV/atom
Formation energy
-0.4843
eV/atom
Corrected total energy
-114.5497
eV
Raw total energy
-114.5497
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0174
eV
DOS at Fermi level
4.8595
Total magnetisation
12.1323
μB

Additional Information

Prototype ID

AB2C3D6_1_spg12

Decomposition

MnMoN2 Mn2N Ta3N5 MoN

Computed at

2024-08-14 20:01:08.415613

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: agm040442001).

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 agm040442001
data_agm040442001
_cell_length_a     5.18193
_cell_length_b     5.18193
_cell_length_c     5.69701
_cell_angle_alpha  77.67948
_cell_angle_beta   77.67948
_cell_angle_gamma  117.02595
_cell_volume       124.38228
_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 0.50000 1.00000
  Mn1 Mn 0.82722 0.17278 0.00000 1.00000
  Mn2 Mn 0.17278 0.82722 0.00000 1.00000
  Mn3 Mn 0.50000 0.50000 0.00000 1.00000
  Mo1 Mo 0.64545 0.35455 0.50000 1.00000
  Mo2 Mo 0.35455 0.64545 0.50000 1.00000
  N1 N 0.55915 0.89429 0.73790 1.00000
  N2 N 0.79203 0.79203 0.24036 1.00000
  N3 N 0.44085 0.10571 0.26210 1.00000
  N4 N 0.89429 0.55915 0.73790 1.00000
  N5 N 0.20797 0.20797 0.75964 1.00000
  N6 N 0.10571 0.44085 0.26210 1.00000
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