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TaMn3(CrN2)4

Alexandria ALEX

Alex-ID: agm045234645 · Space group: R-3m (#166)

Basic Information

Formula
TaMn3(CrN2)4
Alex-ID
agm045234645
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
148.50
ų
Cell a
5.9477
Å
Cell b
5.9477
Å
Cell c
5.9477
Å
α angle
59.92
°
β angle
59.92
°
γ angle
59.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TaMn3(CrN2)4
Ta
1.00 · 6.3%
Mn
3.00 · 18.8%
Cr
4.00 · 25.0%
N
8.00 · 50.0%

Energy & Stability

Energy above hull
0.1368
eV/atom
Formation energy
-0.5855
eV/atom
Corrected total energy
-150.8422
eV
Raw total energy
-150.8422
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.9292
Total magnetisation
20.0490
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

Mn2N MnN Ta3N5 CrN

Computed at

2024-08-08 02:46:49.430899

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: agm045234645).

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 agm045234645
data_agm045234645
_cell_length_a     5.94767
_cell_length_b     5.94767
_cell_length_c     5.94767
_cell_angle_alpha  59.91923
_cell_angle_beta   59.91923
_cell_angle_gamma  59.91923
_cell_volume       148.50071
_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
  Mn1 Mn 0.50000 0.00000 0.50000 1.00000
  Mn2 Mn 0.50000 0.50000 0.00000 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 0.50000 0.00000 1.00000
  Cr4 Cr 0.00000 0.00000 0.50000 1.00000
  N1 N 0.25411 0.25411 0.74658 1.00000
  N2 N 0.25411 0.74658 0.25411 1.00000
  N3 N 0.24928 0.24928 0.24928 1.00000
  N4 N 0.74658 0.25411 0.25411 1.00000
  N5 N 0.25342 0.74589 0.74589 1.00000
  N6 N 0.75072 0.75072 0.75072 1.00000
  N7 N 0.74589 0.25342 0.74589 1.00000
  N8 N 0.74589 0.74589 0.25342 1.00000
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