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TmURu2

Alexandria ALEX

Alex-ID: agm069212296 · Space group: P2_1/m (#11)

Basic Information

Formula
TmURu2
Alex-ID
agm069212296
Elements
3
Sites
8
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
161.36
ų
Cell a
3.6218
Å
Cell b
5.9652
Å
Cell c
7.8998
Å
α angle
70.98
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TmURu2
Tm
2.00 · 25.0%
U
2.00 · 25.0%
Ru
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0786
eV/atom
Formation energy
-0.3975
eV/atom
Corrected total energy
-71.8025
eV
Raw total energy
-71.8025
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0030
eV
DOS at Fermi level
7.0902
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_47_spg63

Decomposition

U4Ru3 Tm2URu3 URu2

Computed at

2024-11-02 22:38:55.460902

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: agm069212296).

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 agm069212296
data_agm069212296
_cell_length_a     3.62181
_cell_length_b     5.96517
_cell_length_c     7.89985
_cell_angle_alpha  70.97903
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       161.35506
_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 0.25000 0.79483 0.17683 1.00000
  Tm2 Tm 0.75000 0.20517 0.82317 1.00000
  U1 U 0.75000 0.23023 0.31862 1.00000
  U2 U 0.25000 0.76977 0.68138 1.00000
  Ru1 Ru 0.25000 0.30616 0.52017 1.00000
  Ru2 Ru 0.75000 0.69384 0.47983 1.00000
  Ru3 Ru 0.75000 0.68504 0.92289 1.00000
  Ru4 Ru 0.25000 0.31496 0.07711 1.00000
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