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TbNd(MoN3)2

Alexandria ALEX

Alex-ID: agm065833389 · Space group: R3 (#146)

Basic Information

Formula
TbNd(MoN3)2
Alex-ID
agm065833389
Elements
4
Sites
10
Space group
R3 (#146)
Crystal system
trigonal
Volume
128.72
ų
Cell a
5.6862
Å
Cell b
5.6862
Å
Cell c
5.6862
Å
α angle
59.57
°
β angle
59.57
°
γ angle
59.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbNd(MoN3)2
Tb
1.00 · 10.0%
Nd
1.00 · 10.0%
Mo
2.00 · 20.0%
N
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0808
eV/atom
Formation energy
-1.0381
eV/atom
Corrected total energy
-89.1630
eV
Raw total energy
-89.1630
eV

Electronic Structure

Indirect band gap
1.2470
eV
Direct band gap
1.4796
eV
DOS at Fermi level
-0.0026
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_1_spg225

Decomposition

TbNd(MoN3)2

Computed at

2024-08-14 19:59:42.025721

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: agm065833389).

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 agm065833389
data_agm065833389
_cell_length_a     5.68618
_cell_length_b     5.68618
_cell_length_c     5.68618
_cell_angle_alpha  59.56782
_cell_angle_beta   59.56782
_cell_angle_gamma  59.56782
_cell_volume       128.72374
_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 0.28859 0.28859 0.28859 1.00000
  Nd1 Nd 0.78151 0.78151 0.78151 1.00000
  Mo1 Mo 0.53148 0.53148 0.53148 1.00000
  Mo2 Mo 0.03018 0.03018 0.03018 1.00000
  N1 N 0.83947 0.25724 0.66992 1.00000
  N2 N 0.66992 0.83947 0.25724 1.00000
  N3 N 0.25724 0.66992 0.83947 1.00000
  N4 N 0.18624 0.75220 0.32478 1.00000
  N5 N 0.32478 0.18624 0.75220 1.00000
  N6 N 0.75220 0.32478 0.18624 1.00000
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