Navigation

HEAS Data Platform · Materials Science Database

Zr2TiMoN4

Alexandria ALEX

Alex-ID: agm034658923 · Space group: P2/m (#10)

Basic Information

Formula
Zr2TiMoN4
Alex-ID
agm034658923
Elements
4
Sites
8
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
88.73
ų
Cell a
3.1762
Å
Cell b
5.5082
Å
Cell c
5.3926
Å
α angle
70.13
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr2TiMoN4
Zr
2.00 · 25.0%
Ti
1.00 · 12.5%
Mo
1.00 · 12.5%
N
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0984
eV/atom
Formation energy
-1.4721
eV/atom
Corrected total energy
-79.4091
eV
Raw total energy
-79.4091
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0559
eV
DOS at Fermi level
2.4832
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_47_spg10

Decomposition

ZrMoN2 ZrN TiN

Computed at

2024-10-14 22:17:05.740616

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: agm034658923).

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 agm034658923
data_agm034658923
_cell_length_a     3.17622
_cell_length_b     5.50823
_cell_length_c     5.39263
_cell_angle_alpha  70.13179
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       88.73015
_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
  Zr1 Zr 0.50000 0.00000 0.00000 1.00000
  Zr2 Zr 0.00000 0.50000 0.00000 1.00000
  Ti1 Ti 0.00000 0.00000 0.50000 1.00000
  Mo1 Mo 0.50000 0.50000 0.50000 1.00000
  N1 N 0.50000 0.23650 0.26360 1.00000
  N2 N 0.50000 0.76350 0.73640 1.00000
  N3 N 0.00000 0.24406 0.73949 1.00000
  N4 N 0.00000 0.75594 0.26051 1.00000
Get direct link