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Tb2Cr3MoN6

Alexandria ALEX

Alex-ID: agm054092874 · Space group: C2/m (#12)

Basic Information

Formula
Tb2Cr3MoN6
Alex-ID
agm054092874
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
131.30
ų
Cell a
5.5341
Å
Cell b
5.5341
Å
Cell c
5.2754
Å
α angle
80.18
°
β angle
80.18
°
γ angle
120.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Cr3MoN6
Tb
2.00 · 16.7%
Cr
3.00 · 25.0%
Mo
1.00 · 8.3%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1806
eV/atom
Formation energy
-0.9231
eV/atom
Corrected total energy
-107.7576
eV
Raw total energy
-107.7576
eV

Electronic Structure

Indirect band gap
0.1057
eV
Direct band gap
0.2755
eV
DOS at Fermi level
0.9469
Total magnetisation
5.9892
μB

Additional Information

Prototype ID

AB2C3D6_42_spg12

Decomposition

TbMoN2 CrN TbN

Computed at

2024-08-14 18:01:56.384902

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: agm054092874).

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 agm054092874
data_agm054092874
_cell_length_a     5.53405
_cell_length_b     5.53405
_cell_length_c     5.27544
_cell_angle_alpha  80.18280
_cell_angle_beta   80.18280
_cell_angle_gamma  120.14558
_cell_volume       131.30033
_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
  Tb1 Tb 0.66828 0.33172 0.00000 1.00000
  Tb2 Tb 0.33172 0.66828 0.00000 1.00000
  Cr1 Cr 0.84331 0.15669 0.50000 1.00000
  Cr2 Cr 0.15669 0.84331 0.50000 1.00000
  Cr3 Cr 0.50000 0.50000 0.50000 1.00000
  Mo1 Mo 0.00000 0.00000 0.00000 1.00000
  N1 N 0.58785 0.90644 0.28235 1.00000
  N2 N 0.77478 0.77478 0.71201 1.00000
  N3 N 0.41215 0.09356 0.71765 1.00000
  N4 N 0.90644 0.58785 0.28235 1.00000
  N5 N 0.22522 0.22522 0.28799 1.00000
  N6 N 0.09356 0.41215 0.71765 1.00000
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