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Tm7Ru3

Alexandria ALEX

Alex-ID: agm007806032 · Space group: P6_3mc (#186)

Alexandria Database API

Basic Information

Formula
Tm7Ru3
Alex-ID
agm007806032
Elements
2
Sites
20
Space group
P6_3mc (#186)
Crystal system
hexagonal
Volume
485.51
ų
Cell a
9.6563
Å
Cell b
9.6563
Å
Cell c
6.0124
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm7Ru3
Tm
14.00 · 70.0%
Ru
6.00 · 30.0%

Energy & Stability

Energy above hull
0.0339
eV/atom
Formation energy
-0.3800
eV/atom
Corrected total energy
-125.8558
eV
Raw total energy
-125.8558
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0316
eV
DOS at Fermi level
16.3754
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B7_3_spg186

Decomposition

Tm5Ru2 Tm4Ru3

Computed at

2024-05-10 14:01:57.217282

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: agm007806032).

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 agm007806032
data_agm007806032
_cell_length_a     9.65629
_cell_length_b     9.65629
_cell_length_c     6.01235
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       485.50739
_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 0.45928 0.54072 0.29504 1.00000
  Tm2 Tm 0.08145 0.54072 0.29504 1.00000
  Tm3 Tm 0.91855 0.45928 0.79504 1.00000
  Tm4 Tm 0.25169 0.12584 0.50395 1.00000
  Tm5 Tm 0.54072 0.08145 0.79504 1.00000
  Tm6 Tm 0.74831 0.87416 0.00395 1.00000
  Tm7 Tm 0.66667 0.33333 0.26919 1.00000
  Tm8 Tm 0.12584 0.87416 0.00395 1.00000
  Tm9 Tm 0.45928 0.91855 0.29504 1.00000
  Tm10 Tm 0.54072 0.45928 0.79504 1.00000
  Tm11 Tm 0.87416 0.12584 0.50395 1.00000
  Tm12 Tm 0.12584 0.25169 0.00395 1.00000
  Tm13 Tm 0.87416 0.74831 0.50395 1.00000
  Tm14 Tm 0.33333 0.66667 0.76919 1.00000
  Ru1 Ru 0.81328 0.62657 0.05862 1.00000
  Ru2 Ru 0.81328 0.18672 0.05862 1.00000
  Ru3 Ru 0.62657 0.81328 0.55862 1.00000
  Ru4 Ru 0.37343 0.18672 0.05862 1.00000
  Ru5 Ru 0.18672 0.37343 0.55862 1.00000
  Ru6 Ru 0.18672 0.81328 0.55862 1.00000
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