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Tm3O

Alexandria ALEX

Alex-ID: agm002176969 · Space group: P6_322 (#182)

Basic Information

Formula
Tm3O
Alex-ID
agm002176969
Elements
2
Sites
8
Space group
P6_322 (#182)
Crystal system
hexagonal
Volume
175.35
ų
Cell a
5.5262
Å
Cell b
6.0530
Å
Cell c
6.0530
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm3O
Tm
6.00 · 75.0%
O
2.00 · 25.0%

Energy & Stability

Energy above hull
0.1192
eV/atom
Formation energy
-1.5877
eV/atom
Corrected total energy
-49.4470
eV
Raw total energy
-48.0424
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.5345
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_27_spg173

Decomposition

Tm2O3 Tm

Computed at

2018-05-31 09:34:21

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: agm002176969).

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 agm002176969
data_agm002176969
_cell_length_a     5.52623
_cell_length_b     6.05299
_cell_length_c     6.05299
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       175.34762
_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 0.50000 0.00000 0.65114 1.00000
  Tm2 Tm 0.00000 0.00000 0.34886 1.00000
  Tm3 Tm 0.00000 0.34886 0.00000 1.00000
  Tm4 Tm 0.50000 0.34886 0.34886 1.00000
  Tm5 Tm 0.50000 0.65114 0.00000 1.00000
  Tm6 Tm 0.00000 0.65114 0.65114 1.00000
  O1 O 0.25000 0.33333 0.66667 1.00000
  O2 O 0.75000 0.66667 0.33333 1.00000
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