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Tm6Ag3RuRh2

Alexandria ALEX

Alex-ID: agm033112414 · Space group: P2/m (#10)

Basic Information

Formula
Tm6Ag3RuRh2
Alex-ID
agm033112414
Elements
4
Sites
12
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
253.82
ų
Cell a
8.0095
Å
Cell b
3.4540
Å
Cell c
9.9163
Å
α angle
90.00
°
β angle
112.29
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm6Ag3RuRh2
Tm
6.00 · 50.0%
Ag
3.00 · 25.0%
Ru
1.00 · 8.3%
Rh
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0055
eV/atom
Formation energy
-0.5903
eV/atom
Corrected total energy
-66.4457
eV
Raw total energy
-66.4457
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.3198
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_125_spg2

Decomposition

Tm6Ag5Rh Tm6Ag3Ru2Rh TmRh

Computed at

2024-12-04 09:47:03

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: agm033112414).

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 agm033112414
data_agm033112414
_cell_length_a     8.00946
_cell_length_b     3.45396
_cell_length_c     9.91628
_cell_angle_alpha  90.00000
_cell_angle_beta   112.29224
_cell_angle_gamma  90.00000
_cell_volume       253.82484
_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 0.68256 0.00000 0.40932 1.00000
  Tm2 Tm 0.34776 0.00000 0.07639 1.00000
  Tm3 Tm 0.31744 0.00000 0.59068 1.00000
  Tm4 Tm 0.01514 0.00000 0.74175 1.00000
  Tm5 Tm 0.98486 0.00000 0.25825 1.00000
  Tm6 Tm 0.65224 0.00000 0.92361 1.00000
  Ag1 Ag 0.00000 0.50000 0.00000 1.00000
  Ag2 Ag 0.66850 0.50000 0.66605 1.00000
  Ag3 Ag 0.33150 0.50000 0.33395 1.00000
  Ru1 Ru 0.00000 0.50000 0.50000 1.00000
  Rh1 Rh 0.66438 0.50000 0.16467 1.00000
  Rh2 Rh 0.33562 0.50000 0.83533 1.00000
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