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Nd(BeN)2

Alexandria ALEX

Alex-ID: agm002201263 · Space group: I4/mcm (#140)

Basic Information

Formula
Nd(BeN)2
Alex-ID
agm002201263
Elements
3
Sites
10
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
114.32
ų
Cell a
5.4191
Å
Cell b
5.4037
Å
Cell c
5.4037
Å
α angle
93.19
°
β angle
118.32
°
γ angle
118.32
°

Composition

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

Energy & Stability

Energy above hull
0.0503
eV/atom
Formation energy
-1.2014
eV/atom
Corrected total energy
-68.2734
eV
Raw total energy
-68.2734
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0114
eV
DOS at Fermi level
1.7705
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_142_spg140

Decomposition

NdBeN Be3N2 NdN

Computed at

2023-03-24 09:55:42.616999

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: agm002201263).

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 agm002201263
data_agm002201263
_cell_length_a     5.41913
_cell_length_b     5.40371
_cell_length_c     5.40371
_cell_angle_alpha  93.18561
_cell_angle_beta   118.31550
_cell_angle_gamma  118.31550
_cell_volume       114.31995
_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
  Be1 Be 0.25088 0.87872 0.37872 1.00000
  Be2 Be 0.50000 0.37534 0.12466 1.00000
  Be3 Be 0.74912 0.12128 0.62128 1.00000
  Be4 Be 0.50000 0.62466 0.87534 1.00000
  Nd1 Nd 0.00000 0.74797 0.75203 1.00000
  Nd2 Nd 0.00000 0.25203 0.24797 1.00000
  N1 N 0.50000 0.82721 0.67279 1.00000
  N2 N 0.15450 0.32687 0.82687 1.00000
  N3 N 0.84550 0.67313 0.17313 1.00000
  N4 N 0.50000 0.17279 0.32721 1.00000
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