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Lu8CN4O3

Alexandria ALEX

Alex-ID: agm079020162 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Lu8CN4O3
Alex-ID
agm079020162
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
214.06
ų
Cell a
6.7117
Å
Cell b
6.7117
Å
Cell c
6.7117
Å
α angle
60.06
°
β angle
60.06
°
γ angle
60.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Lu8CN4O3
Lu
8.00 · 50.0%
C
1.00 · 6.3%
N
4.00 · 25.0%
O
3.00 · 18.8%

Energy & Stability

Energy above hull
0.0167
eV/atom
Formation energy
-2.4091
eV/atom
Corrected total energy
-130.6218
eV
Raw total energy
-128.5149
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.6668
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D8_146_spg166

Decomposition

Lu6N5O Lu6CN3O2 Lu Lu2O3

Computed at

2025-01-09 01:17:56

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: agm079020162).

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 agm079020162
data_agm079020162
_cell_length_a     6.71171
_cell_length_b     6.71171
_cell_length_c     6.71171
_cell_angle_alpha  60.05508
_cell_angle_beta   60.05508
_cell_angle_gamma  60.05508
_cell_volume       214.05545
_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 0.75050 0.25504 0.75050 1.00000
  Lu2 Lu 0.24950 0.74496 0.24950 1.00000
  Lu3 Lu 0.25504 0.75050 0.75050 1.00000
  Lu4 Lu 0.74496 0.24950 0.24950 1.00000
  Lu5 Lu 0.75050 0.75050 0.25504 1.00000
  Lu6 Lu 0.24950 0.24950 0.74496 1.00000
  Lu7 Lu 0.25384 0.25384 0.25384 1.00000
  Lu8 Lu 0.74616 0.74616 0.74616 1.00000
  C1 C 0.00000 0.00000 0.00000 1.00000
  N1 N 0.50000 0.00000 0.50000 1.00000
  N2 N 0.00000 0.50000 0.50000 1.00000
  N3 N 0.50000 0.50000 0.00000 1.00000
  N4 N 0.50000 0.50000 0.50000 1.00000
  O1 O 0.00000 0.50000 0.00000 1.00000
  O2 O 0.50000 0.00000 0.00000 1.00000
  O3 O 0.00000 0.00000 0.50000 1.00000
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