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Tm6CN2O3

Alexandria ALEX

Alex-ID: agm042941985 · Space group: C2/m (#12)

Basic Information

Formula
Tm6CN2O3
Alex-ID
agm042941985
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
166.03
ų
Cell a
5.8854
Å
Cell b
5.8854
Å
Cell c
5.8718
Å
α angle
80.38
°
β angle
99.62
°
γ angle
60.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm6CN2O3
Tm
6.00 · 50.0%
C
1.00 · 8.3%
N
2.00 · 16.7%
O
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0042
eV/atom
Formation energy
-2.4945
eV/atom
Corrected total energy
-96.7668
eV
Raw total energy
-94.6599
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0122
eV
DOS at Fermi level
1.9512
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_1_spg12

Decomposition

Tm6C2NO3 Tm6CN3O2 Tm Tm2O3

Computed at

2024-12-16 10:59:19

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: agm042941985).

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 agm042941985
data_agm042941985
_cell_length_a     5.88544
_cell_length_b     5.88544
_cell_length_c     5.87182
_cell_angle_alpha  80.38315
_cell_angle_beta   99.61685
_cell_angle_gamma  60.00585
_cell_volume       166.03023
_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
  Tm1 Tm 0.41363 0.91965 0.24053 1.00000
  Tm2 Tm 0.25286 0.74714 0.75865 1.00000
  Tm3 Tm 0.58637 0.08035 0.75947 1.00000
  Tm4 Tm 0.08035 0.58637 0.24053 1.00000
  Tm5 Tm 0.74714 0.25286 0.24135 1.00000
  Tm6 Tm 0.91965 0.41363 0.75947 1.00000
  C1 C 0.00000 0.00000 0.00000 1.00000
  N1 N 0.33334 0.33334 0.00000 1.00000
  N2 N 0.66666 0.66666 0.00000 1.00000
  O1 O 0.16588 0.16588 0.50000 1.00000
  O2 O 0.83412 0.83412 0.50000 1.00000
  O3 O 0.50000 0.50000 0.50000 1.00000
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