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Tm3(UOs2)2

Alexandria ALEX

Alex-ID: agm005669153 · Space group: C2/m (#12)

Basic Information

Formula
Tm3(UOs2)2
Alex-ID
agm005669153
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
196.15
ų
Cell a
4.3039
Å
Cell b
5.6960
Å
Cell c
8.7716
Å
α angle
99.13
°
β angle
90.01
°
γ angle
112.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm3(UOs2)2
Tm
3.00 · 33.3%
U
2.00 · 22.2%
Os
4.00 · 44.4%

Energy & Stability

Energy above hull
0.1245
eV/atom
Formation energy
-0.2110
eV/atom
Corrected total energy
-82.8090
eV
Raw total energy
-82.8090
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0024
eV
DOS at Fermi level
10.2679
Total magnetisation
1.4517
μB

Additional Information

Prototype ID

A2B3C4_448_spg12

Decomposition

Tm2UOs3 Tm5Os2 U

Computed at

2023-06-29 05:40:51.149567

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: agm005669153).

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 agm005669153
data_agm005669153
_cell_length_a     4.30393
_cell_length_b     5.69600
_cell_length_c     8.77161
_cell_angle_alpha  99.13231
_cell_angle_beta   90.01048
_cell_angle_gamma  112.19761
_cell_volume       196.15045
_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 0.37366 0.74733 0.61250 1.00000
  Tm2 Tm 0.00000 0.00000 0.00000 1.00000
  Tm3 Tm 0.62634 0.25267 0.38750 1.00000
  U1 U 0.32562 0.65114 0.22268 1.00000
  U2 U 0.67438 0.34886 0.77732 1.00000
  Os1 Os 0.71457 0.42911 0.09252 1.00000
  Os2 Os 0.08473 0.16957 0.62905 1.00000
  Os3 Os 0.91527 0.83043 0.37095 1.00000
  Os4 Os 0.28543 0.57089 0.90748 1.00000
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