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TmV4Ru5

Alexandria ALEX

Alex-ID: agm006113293 · Space group: P4/mmm (#123)

Basic Information

Formula
TmV4Ru5
Alex-ID
agm006113293
Elements
3
Sites
10
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
147.55
ų
Cell a
3.0107
Å
Cell b
3.0107
Å
Cell c
16.2776
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TmV4Ru5
Tm
1.00 · 10.0%
V
4.00 · 40.0%
Ru
5.00 · 50.0%

Energy & Stability

Energy above hull
0.0330
eV/atom
Formation energy
-0.2865
eV/atom
Corrected total energy
-90.1897
eV
Raw total energy
-90.1897
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.3410
Total magnetisation
-0.0006
μB

Additional Information

Prototype ID

AB4C5_22_spg123

Decomposition

V5Ru3 V3Ru5 TmRu2

Computed at

2023-10-19 14:19:56

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: agm006113293).

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 agm006113293
data_agm006113293
_cell_length_a     3.01073
_cell_length_b     3.01073
_cell_length_c     16.27759
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       147.54819
_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
  V1 V 0.00000 0.00000 0.21474 1.00000
  V2 V 0.00000 0.00000 0.40519 1.00000
  V3 V 0.00000 0.00000 0.59481 1.00000
  V4 V 0.00000 0.00000 0.78526 1.00000
  Ru1 Ru 0.50000 0.50000 0.13337 1.00000
  Ru2 Ru 0.50000 0.50000 0.31638 1.00000
  Ru3 Ru 0.50000 0.50000 0.50000 1.00000
  Ru4 Ru 0.50000 0.50000 0.68362 1.00000
  Ru5 Ru 0.50000 0.50000 0.86663 1.00000
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