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TiMn3(CrN2)4

Alexandria ALEX

Alex-ID: agm047319282 · Space group: R-3m (#166)

Basic Information

Formula
TiMn3(CrN2)4
Alex-ID
agm047319282
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
143.55
ų
Cell a
5.8870
Å
Cell b
5.8870
Å
Cell c
5.8870
Å
α angle
59.78
°
β angle
59.78
°
γ angle
59.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TiMn3(CrN2)4
Ti
1.00 · 6.3%
Mn
3.00 · 18.8%
Cr
4.00 · 25.0%
N
8.00 · 50.0%

Energy & Stability

Energy above hull
0.1141
eV/atom
Formation energy
-0.6605
eV/atom
Corrected total energy
-148.0853
eV
Raw total energy
-148.0853
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.4519
Total magnetisation
18.6265
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

Ti3MnN4 MnN CrN

Computed at

2024-08-08 03:08:28.343363

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: agm047319282).

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 agm047319282
data_agm047319282
_cell_length_a     5.88701
_cell_length_b     5.88701
_cell_length_c     5.88701
_cell_angle_alpha  59.78069
_cell_angle_beta   59.78069
_cell_angle_gamma  59.78069
_cell_volume       143.54979
_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 0.00000 0.00000 0.00000 1.00000
  Mn1 Mn 0.50000 0.50000 0.00000 1.00000
  Mn2 Mn 0.50000 0.00000 0.50000 1.00000
  Mn3 Mn 0.00000 0.50000 0.50000 1.00000
  Cr1 Cr 0.50000 0.50000 0.50000 1.00000
  Cr2 Cr 0.50000 0.00000 0.00000 1.00000
  Cr3 Cr 0.00000 0.00000 0.50000 1.00000
  Cr4 Cr 0.00000 0.50000 0.00000 1.00000
  N1 N 0.74675 0.25472 0.74675 1.00000
  N2 N 0.74675 0.74675 0.25472 1.00000
  N3 N 0.75014 0.75014 0.75014 1.00000
  N4 N 0.25472 0.74675 0.74675 1.00000
  N5 N 0.74528 0.25325 0.25325 1.00000
  N6 N 0.24986 0.24986 0.24986 1.00000
  N7 N 0.25325 0.25325 0.74528 1.00000
  N8 N 0.25325 0.74528 0.25325 1.00000
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