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Tm3N2O

Alexandria ALEX

Alex-ID: agm005755399 · Space group: Immm (#71)

Basic Information

Formula
Tm3N2O
Alex-ID
agm005755399
Elements
3
Sites
6
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
81.79
ų
Cell a
3.3778
Å
Cell b
4.7792
Å
Cell c
5.8491
Å
α angle
114.11
°
β angle
106.71
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm3N2O
Tm
3.00 · 50.0%
N
2.00 · 33.3%
O
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0100
eV/atom
Formation energy
-2.5048
eV/atom
Corrected total energy
-49.3062
eV
Raw total energy
-48.6039
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.3180
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_873_spg71

Decomposition

Tm4N3O Tm2O3 Tm

Computed at

2023-08-23 17:56:16.925746

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: agm005755399).

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 agm005755399
data_agm005755399
_cell_length_a     3.37779
_cell_length_b     4.77916
_cell_length_c     5.84908
_cell_angle_alpha  114.11311
_cell_angle_beta   106.71260
_cell_angle_gamma  90.00001
_cell_volume       81.79324
_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 0.50000 0.00000 1.00000
  Tm2 Tm 0.17219 0.17208 0.34416 1.00000
  Tm3 Tm 0.82781 0.82792 0.65584 1.00000
  N1 N 0.16633 0.66676 0.33352 1.00000
  N2 N 0.83367 0.33324 0.66648 1.00000
  O1 O 0.50000 0.00000 0.00000 1.00000
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