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Pr(BeN)2

Alexandria ALEX

Alex-ID: agm002201265 · Space group: I4/mcm (#140)

Basic Information

Formula
Pr(BeN)2
Alex-ID
agm002201265
Elements
3
Sites
10
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
116.41
ų
Cell a
5.4607
Å
Cell b
5.4454
Å
Cell c
5.4454
Å
α angle
92.48
°
β angle
118.70
°
γ angle
118.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr(BeN)2
Pr
2.00 · 20.0%
Be
4.00 · 40.0%
N
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0329
eV/atom
Formation energy
-1.1955
eV/atom
Corrected total energy
-68.2373
eV
Raw total energy
-68.2373
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0123
eV
DOS at Fermi level
1.8720
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_142_spg140

Decomposition

PrBeN Pr6N5 Be3N2

Computed at

2023-03-24 09:55:49.210568

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: agm002201265).

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 agm002201265
data_agm002201265
_cell_length_a     5.46071
_cell_length_b     5.44536
_cell_length_c     5.44536
_cell_angle_alpha  92.47737
_cell_angle_beta   118.70458
_cell_angle_gamma  118.70458
_cell_volume       116.40580
_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 0.00000 0.74814 0.75186 1.00000
  Pr2 Pr 0.00000 0.25186 0.24814 1.00000
  Be1 Be 0.25041 0.87813 0.37813 1.00000
  Be2 Be 0.50000 0.37513 0.12487 1.00000
  Be3 Be 0.74959 0.12187 0.62187 1.00000
  Be4 Be 0.50000 0.62487 0.87513 1.00000
  N1 N 0.50000 0.82756 0.67244 1.00000
  N2 N 0.15521 0.32729 0.82729 1.00000
  N3 N 0.84479 0.67271 0.17271 1.00000
  N4 N 0.50000 0.17244 0.32756 1.00000
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