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Ti2MnMoN4

Alexandria ALEX

Alex-ID: agm040497790 · Space group: Cmcm (#63)

Basic Information

Formula
Ti2MnMoN4
Alex-ID
agm040497790
Elements
4
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
158.60
ų
Cell a
5.3754
Å
Cell b
5.3754
Å
Cell c
10.6594
Å
α angle
90.00
°
β angle
90.00
°
γ angle
149.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti2MnMoN4
Ti
4.00 · 25.0%
Mn
2.00 · 12.5%
Mo
2.00 · 12.5%
N
8.00 · 50.0%

Energy & Stability

Energy above hull
0.3082
eV/atom
Formation energy
-0.9097
eV/atom
Corrected total energy
-149.7564
eV
Raw total energy
-149.7564
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
8.8518
Total magnetisation
1.2205
μB

Additional Information

Prototype ID

ABC2D4_403_spg63

Decomposition

MnMoN2 TiN

Computed at

2024-08-14 15:06:24.448734

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: agm040497790).

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 agm040497790
data_agm040497790
_cell_length_a     5.37540
_cell_length_b     5.37540
_cell_length_c     10.65942
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  149.00632
_cell_volume       158.60454
_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 0.62562 0.37438 0.55055 1.00000
  Ti2 Ti 0.37438 0.62562 0.05055 1.00000
  Ti3 Ti 0.37438 0.62562 0.44945 1.00000
  Ti4 Ti 0.62562 0.37438 0.94945 1.00000
  Mn1 Mn 0.14284 0.85716 0.75000 1.00000
  Mn2 Mn 0.85716 0.14284 0.25000 1.00000
  Mo1 Mo 0.86833 0.13167 0.75000 1.00000
  Mo2 Mo 0.13167 0.86833 0.25000 1.00000
  N1 N 0.72309 0.27691 0.12457 1.00000
  N2 N 0.27691 0.72309 0.62457 1.00000
  N3 N 0.27691 0.72309 0.87543 1.00000
  N4 N 0.72309 0.27691 0.37543 1.00000
  N5 N 0.00000 0.00000 0.50000 1.00000
  N6 N 0.00000 0.00000 0.00000 1.00000
  N7 N 0.52419 0.47581 0.75000 1.00000
  N8 N 0.47581 0.52419 0.25000 1.00000
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