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TmTh2U2Ru5

Alexandria ALEX

Alex-ID: agm005135307 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
TmTh2U2Ru5
Alex-ID
agm005135307
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
416.21
ų
Cell a
3.5874
Å
Cell b
10.7713
Å
Cell c
10.7713
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TmTh2U2Ru5
Tm
2.00 · 10.0%
Th
4.00 · 20.0%
U
4.00 · 20.0%
Ru
10.00 · 50.0%

Energy & Stability

Energy above hull
0.2305
eV/atom
Formation energy
-0.2335
eV/atom
Corrected total energy
-181.2144
eV
Raw total energy
-181.2144
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
22.4307
Total magnetisation
-0.0003
μB

Additional Information

Prototype ID

AB2C2D5_48_spg127

Decomposition

Th2URu3 U4Ru3 Tm2URu3 URu2

Computed at

2022-07-15 04:02:57.412360

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: agm005135307).

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 agm005135307
data_agm005135307
_cell_length_a     3.58741
_cell_length_b     10.77129
_cell_length_c     10.77129
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       416.21420
_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 0.00000 0.00000 0.00000 1.00000
  Tm2 Tm 0.00000 0.50000 0.50000 1.00000
  Th1 Th 0.00000 0.67843 0.17843 1.00000
  Th2 Th 0.00000 0.32157 0.82157 1.00000
  Th3 Th 0.00000 0.17843 0.32157 1.00000
  Th4 Th 0.00000 0.82157 0.67843 1.00000
  U1 U 0.00000 0.13474 0.63474 1.00000
  U2 U 0.00000 0.86526 0.36526 1.00000
  U3 U 0.00000 0.63474 0.86526 1.00000
  U4 U 0.00000 0.36526 0.13474 1.00000
  Ru1 Ru 0.50000 0.21383 0.04682 1.00000
  Ru2 Ru 0.50000 0.78617 0.95318 1.00000
  Ru3 Ru 0.50000 0.04682 0.78617 1.00000
  Ru4 Ru 0.50000 0.71383 0.45318 1.00000
  Ru5 Ru 0.50000 0.95318 0.21383 1.00000
  Ru6 Ru 0.50000 0.28617 0.54682 1.00000
  Ru7 Ru 0.50000 0.54682 0.71383 1.00000
  Ru8 Ru 0.50000 0.45318 0.28617 1.00000
  Ru9 Ru 0.50000 0.50000 0.00000 1.00000
  Ru10 Ru 0.50000 0.00000 0.50000 1.00000
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