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Tm6HRuRh2

Alexandria ALEX

Alex-ID: agm007516397 · Space group: P1 (#1)

Basic Information

Formula
Tm6HRuRh2
Alex-ID
agm007516397
Elements
4
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
236.41
ų
Cell a
6.4924
Å
Cell b
6.4910
Å
Cell c
7.4167
Å
α angle
90.43
°
β angle
116.11
°
γ angle
118.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm6HRuRh2
Tm
6.00 · 60.0%
H
1.00 · 10.0%
Ru
1.00 · 10.0%
Rh
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1522
eV/atom
Formation energy
-0.5331
eV/atom
Corrected total energy
-59.3781
eV
Raw total energy
-59.3781
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.3605
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_224_spg148

Decomposition

Tm5Rh3 Tm3RuRh2 Tm5Ru2 TmH2

Computed at

2024-07-10 01:20:49.067163

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: agm007516397).

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 agm007516397
data_agm007516397
_cell_length_a     6.49239
_cell_length_b     6.49100
_cell_length_c     7.41670
_cell_angle_alpha  90.43144
_cell_angle_beta   116.10752
_cell_angle_gamma  118.72757
_cell_volume       236.40595
_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 0.17104 0.73438 0.24712 1.00000
  Tm2 Tm 0.78505 0.06245 0.22580 1.00000
  Tm3 Tm 0.51191 0.43550 0.24277 1.00000
  Tm4 Tm 0.80112 0.22834 0.72665 1.00000
  Tm5 Tm 0.14686 0.92302 0.71913 1.00000
  Tm6 Tm 0.51564 0.58634 0.73935 1.00000
  H1 H 0.42641 0.71014 0.14528 1.00000
  Ru1 Ru 0.30586 0.16614 0.46642 1.00000
  Rh1 Rh 0.00511 0.48737 0.49914 1.00000
  Rh2 Rh 0.00780 0.00474 0.00355 1.00000
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