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TbPu2(MoN2)3

Alexandria ALEX

Alex-ID: agm040546741 · Space group: C2/m (#12)

Basic Information

Formula
TbPu2(MoN2)3
Alex-ID
agm040546741
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
144.87
ų
Cell a
5.6630
Å
Cell b
5.6630
Å
Cell c
5.5376
Å
α angle
80.12
°
β angle
80.12
°
γ angle
119.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbPu2(MoN2)3
Tb
1.00 · 8.3%
Pu
2.00 · 16.7%
Mo
3.00 · 25.0%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1733
eV/atom
Formation energy
-1.0400
eV/atom
Corrected total energy
-125.9842
eV
Raw total energy
-125.9842
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0107
eV
DOS at Fermi level
11.9521
Total magnetisation
8.0614
μB

Additional Information

Prototype ID

AB2C3D6_1_spg12

Decomposition

TbMoN2 PuMoN2

Computed at

2024-08-14 20:42:40.698534

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: agm040546741).

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 agm040546741
data_agm040546741
_cell_length_a     5.66296
_cell_length_b     5.66296
_cell_length_c     5.53763
_cell_angle_alpha  80.12420
_cell_angle_beta   80.12420
_cell_angle_gamma  119.76657
_cell_volume       144.86994
_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
  Pu1 Pu 0.66834 0.33166 0.00000 1.00000
  Pu2 Pu 0.33166 0.66834 0.00000 1.00000
  Mo1 Mo 0.83878 0.16122 0.50000 1.00000
  Mo2 Mo 0.16122 0.83878 0.50000 1.00000
  Mo3 Mo 0.50000 0.50000 0.50000 1.00000
  N1 N 0.56792 0.90704 0.27626 1.00000
  N2 N 0.74804 0.74804 0.73393 1.00000
  N3 N 0.43208 0.09296 0.72374 1.00000
  N4 N 0.90704 0.56792 0.27626 1.00000
  N5 N 0.25196 0.25196 0.26607 1.00000
  N6 N 0.09296 0.43208 0.72374 1.00000
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