Navigation

HEAS Data Platform · Materials Science Database

Lu6N5O

Alexandria ALEX

Alex-ID: agm082942007 · Space group: C2/m (#12)

Basic Information

Formula
Lu6N5O
Alex-ID
agm082942007
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
159.65
ų
Cell a
5.8039
Å
Cell b
5.8039
Å
Cell c
5.8040
Å
α angle
80.39
°
β angle
99.61
°
γ angle
60.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Lu6N5O
Lu
6.00 · 50.0%
N
5.00 · 41.7%
O
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.3278
eV/atom
Corrected total energy
-99.7804
eV
Raw total energy
-99.0781
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.5573
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_8_spg12

Decomposition

Lu6N5O

Computed at

2025-02-25 07:13:11

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: agm082942007).

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 agm082942007
data_agm082942007
_cell_length_a     5.80389
_cell_length_b     5.80389
_cell_length_c     5.80404
_cell_angle_alpha  80.38645
_cell_angle_beta   99.61355
_cell_angle_gamma  60.02998
_cell_volume       159.65004
_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
  Lu1 Lu 0.42312 0.91579 0.25223 1.00000
  Lu2 Lu 0.57688 0.08421 0.74777 1.00000
  Lu3 Lu 0.91579 0.42312 0.74777 1.00000
  Lu4 Lu 0.08421 0.57688 0.25223 1.00000
  Lu5 Lu 0.74573 0.25427 0.25479 1.00000
  Lu6 Lu 0.25427 0.74573 0.74521 1.00000
  N1 N 0.83324 0.83324 0.50000 1.00000
  N2 N 0.16676 0.16676 0.50000 1.00000
  N3 N 0.66691 0.66691 0.00000 1.00000
  N4 N 0.33309 0.33309 0.00000 1.00000
  N5 N 0.50000 0.50000 0.50000 1.00000
  O1 O 0.00000 0.00000 0.00000 1.00000
Get direct link