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Sc(BeN)2

Alexandria ALEX

Alex-ID: agm002201267 · Space group: I4/mcm (#140)

Basic Information

Formula
Sc(BeN)2
Alex-ID
agm002201267
Elements
3
Sites
10
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
93.52
ų
Cell a
4.9751
Å
Cell b
4.9743
Å
Cell c
4.9743
Å
α angle
101.86
°
β angle
113.41
°
γ angle
113.41
°

Composition

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

Energy & Stability

Energy above hull
0.3456
eV/atom
Formation energy
-1.1229
eV/atom
Corrected total energy
-70.6070
eV
Raw total energy
-70.6070
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0326
eV
DOS at Fermi level
3.1682
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C2_142_spg140

Decomposition

ScBe13 Be3N2 ScN

Computed at

2023-03-24 09:56:10.765678

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: agm002201267).

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 agm002201267
data_agm002201267
_cell_length_a     4.97506
_cell_length_b     4.97431
_cell_length_c     4.97431
_cell_angle_alpha  101.85844
_cell_angle_beta   113.41210
_cell_angle_gamma  113.41210
_cell_volume       93.51868
_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
  Sc1 Sc 0.00000 0.74994 0.75006 1.00000
  Sc2 Sc 0.00000 0.25006 0.24994 1.00000
  Be1 Be 0.25177 0.87599 0.37599 1.00000
  Be2 Be 0.50000 0.37589 0.12411 1.00000
  Be3 Be 0.74823 0.12401 0.62401 1.00000
  Be4 Be 0.50000 0.62411 0.87589 1.00000
  N1 N 0.50000 0.82623 0.67377 1.00000
  N2 N 0.15246 0.32626 0.82626 1.00000
  N3 N 0.84754 0.67374 0.17374 1.00000
  N4 N 0.50000 0.17377 0.32623 1.00000
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