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TbCr5N6

Alexandria ALEX

Alex-ID: agm045199704 · Space group: C2/m (#12)

Basic Information

Formula
TbCr5N6
Alex-ID
agm045199704
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
119.56
ų
Cell a
5.2731
Å
Cell b
5.2731
Å
Cell c
5.2614
Å
α angle
80.38
°
β angle
80.38
°
γ angle
119.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbCr5N6
Tb
1.00 · 8.3%
Cr
5.00 · 41.7%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1957
eV/atom
Formation energy
-0.7120
eV/atom
Corrected total energy
-109.0085
eV
Raw total energy
-109.0085
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0028
eV
DOS at Fermi level
9.6122
Total magnetisation
13.2667
μB

Additional Information

Prototype ID

AB5C6_8_spg12

Decomposition

CrN TbN

Computed at

2024-08-08 02:06:32.582823

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: agm045199704).

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 agm045199704
data_agm045199704
_cell_length_a     5.27314
_cell_length_b     5.27314
_cell_length_c     5.26140
_cell_angle_alpha  80.38208
_cell_angle_beta   80.38208
_cell_angle_gamma  119.89961
_cell_volume       119.55881
_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 0.00000 0.00000 0.00000 1.00000
  Cr1 Cr 0.83217 0.16783 0.50000 1.00000
  Cr2 Cr 0.16783 0.83217 0.50000 1.00000
  Cr3 Cr 0.50000 0.50000 0.50000 1.00000
  Cr4 Cr 0.66553 0.33447 0.00000 1.00000
  Cr5 Cr 0.33447 0.66553 0.00000 1.00000
  N1 N 0.55014 0.91004 0.26779 1.00000
  N2 N 0.72355 0.72355 0.74105 1.00000
  N3 N 0.44986 0.08996 0.73221 1.00000
  N4 N 0.91004 0.55014 0.26779 1.00000
  N5 N 0.27645 0.27645 0.25895 1.00000
  N6 N 0.08996 0.44986 0.73221 1.00000
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