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TbPa(MoN2)2

Alexandria ALEX

Alex-ID: agm026316082 · Space group: P2/m (#10)

Basic Information

Formula
TbPa(MoN2)2
Alex-ID
agm026316082
Elements
4
Sites
8
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
98.71
ų
Cell a
3.4379
Å
Cell b
5.4406
Å
Cell c
5.6566
Å
α angle
68.91
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbPa(MoN2)2
Tb
1.00 · 12.5%
Pa
1.00 · 12.5%
Mo
2.00 · 25.0%
N
4.00 · 50.0%

Energy & Stability

Energy above hull
0.2158
eV/atom
Formation energy
-1.1310
eV/atom
Corrected total energy
-76.6512
eV
Raw total energy
-76.6512
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0043
eV
DOS at Fermi level
3.8757
Total magnetisation
0.1817
μB

Additional Information

Prototype ID

ABC2D4_35_spg8

Decomposition

TbMoN2 Pa7N12 Mo2N Mo

Computed at

2024-08-14 14:17:17.109502

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: agm026316082).

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 agm026316082
data_agm026316082
_cell_length_a     3.43792
_cell_length_b     5.44059
_cell_length_c     5.65662
_cell_angle_alpha  68.90714
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       98.71428
_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 0.50000 0.50000 1.00000
  Pa1 Pa 0.50000 0.50000 0.00000 1.00000
  Mo1 Mo 0.50000 0.00000 0.50000 1.00000
  Mo2 Mo 0.00000 0.00000 0.00000 1.00000
  N1 N 0.50000 0.22844 0.75904 1.00000
  N2 N 0.50000 0.77156 0.24096 1.00000
  N3 N 0.00000 0.77200 0.74147 1.00000
  N4 N 0.00000 0.22800 0.25853 1.00000
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