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Tb3Cr(MoN3)2

Alexandria ALEX

Alex-ID: agm030610140 · Space group: C2/m (#12)

Basic Information

Formula
Tb3Cr(MoN3)2
Alex-ID
agm030610140
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
143.91
ų
Cell a
7.2590
Å
Cell b
7.2590
Å
Cell c
6.4371
Å
α angle
77.37
°
β angle
77.37
°
γ angle
25.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3Cr(MoN3)2
Tb
3.00 · 25.0%
Cr
1.00 · 8.3%
Mo
2.00 · 16.7%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1456
eV/atom
Formation energy
-1.1541
eV/atom
Corrected total energy
-106.7465
eV
Raw total energy
-106.7465
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0445
eV
DOS at Fermi level
1.5509
Total magnetisation
2.8607
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

TbMoN2 CrN TbN

Computed at

2024-08-14 18:53:18.817133

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: agm030610140).

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 agm030610140
data_agm030610140
_cell_length_a     7.25903
_cell_length_b     7.25903
_cell_length_c     6.43714
_cell_angle_alpha  77.36978
_cell_angle_beta   77.36978
_cell_angle_gamma  25.80840
_cell_volume       143.90947
_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 0.50000 0.50000 0.00000 1.00000
  Tb2 Tb 0.16108 0.16108 0.64869 1.00000
  Tb3 Tb 0.83892 0.83892 0.35131 1.00000
  Cr1 Cr 0.50000 0.50000 0.50000 1.00000
  Mo1 Mo 0.17835 0.17835 0.13993 1.00000
  Mo2 Mo 0.82165 0.82165 0.86007 1.00000
  N1 N 0.66080 0.66080 0.38599 1.00000
  N2 N 0.33164 0.33164 0.08759 1.00000
  N3 N 0.33920 0.33920 0.61401 1.00000
  N4 N 0.99045 0.99045 0.72846 1.00000
  N5 N 0.00955 0.00955 0.27154 1.00000
  N6 N 0.66836 0.66836 0.91241 1.00000
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