Pr2Nb(TeN)2

Alexandria ALEX

Alex-ID: agm024491390 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula

Pr2Nb(TeN)2

Alex-ID

agm024491390

Elements

Sites

Space group

I4/mmm (#139)

Crystal system

tetragonal

Volume

154.32

Å³

Cell a

9.1608

Cell b

9.1608

Cell c

9.1608

α angle

153.36

β angle

153.36

γ angle

38.03

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Pr2Nb(TeN)2

2.00 · 28.6%

1.00 · 14.3%

2.00 · 28.6%

Energy & Stability

Energy above hull

0.0496

eV/atom

Formation energy

-1.3703

eV/atom

Corrected total energy

-51.4178

Raw total energy

-51.4178

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0000

DOS at Fermi level

2.4625

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB2C2D2_1_spg139

Decomposition

Pr2Te3 Nb5N6 Pr(NbN2)2 Pr4Te3N2

Computed at

2025-06-25 02:12:21

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: agm024491390).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm024491390
data_agm024491390
_cell_length_a     9.16076
_cell_length_b     9.16076
_cell_length_c     9.16076
_cell_angle_alpha  153.35949
_cell_angle_beta   153.35949
_cell_angle_gamma  38.03125
_cell_volume       154.32116
_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
  Pr1 Pr 0.40106 0.40106 0.00000 1.00000
  Pr2 Pr 0.59894 0.59894 0.00000 1.00000
  Nb1 Nb 0.00000 0.00000 0.00000 1.00000
  Te1 Te 0.17470 0.17470 0.00000 1.00000
  Te2 Te 0.82530 0.82530 0.00000 1.00000
  N1 N 0.50000 0.00000 0.50000 1.00000
  N2 N 0.00000 0.50000 0.50000 1.00000

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