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Lu(BeN)2

Alexandria ALEX

Alex-ID: agm002201262 · Space group: C2/m (#12)

Basic Information

Formula
Lu(BeN)2
Alex-ID
agm002201262
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
107.42
ų
Cell a
5.0386
Å
Cell b
5.4687
Å
Cell c
5.4687
Å
α angle
93.66
°
β angle
118.61
°
γ angle
118.61
°

Composition

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

Energy & Stability

Energy above hull
0.2660
eV/atom
Formation energy
-1.1903
eV/atom
Corrected total energy
-67.6601
eV
Raw total energy
-67.6600
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.4450
eV
DOS at Fermi level
0.8577
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_400_spg12

Decomposition

LuBe13 Be3N2 LuN

Computed at

2018-07-09 09:20:37

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: agm002201262).

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 agm002201262
data_agm002201262
_cell_length_a     5.03864
_cell_length_b     5.46873
_cell_length_c     5.46873
_cell_angle_alpha  93.66414
_cell_angle_beta   118.60665
_cell_angle_gamma  118.60665
_cell_volume       107.41720
_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 0.22380 0.81651 0.31651 1.00000
  Be2 Be 0.50000 0.37576 0.12424 1.00000
  Be3 Be 0.77620 0.18349 0.68349 1.00000
  Be4 Be 0.50000 0.62424 0.87576 1.00000
  Lu1 Lu 1.00000 0.79708 0.70292 1.00000
  Lu2 Lu 0.00000 0.20292 0.29708 1.00000
  N1 N 0.50000 0.82580 0.67420 1.00000
  N2 N 0.18652 0.26356 0.76356 1.00000
  N3 N 0.81348 0.73644 0.23644 1.00000
  N4 N 0.50000 0.17420 0.32580 1.00000
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