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Tm8IrRu2

Alexandria ALEX

Alex-ID: agm006014161 · Space group: Cm (#8)

Basic Information

Formula
Tm8IrRu2
Alex-ID
agm006014161
Elements
3
Sites
11
Space group
Cm (#8)
Crystal system
monoclinic
Volume
279.12
ų
Cell a
5.7793
Å
Cell b
7.4585
Å
Cell c
7.4585
Å
α angle
113.04
°
β angle
100.54
°
γ angle
100.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm8IrRu2
Tm
8.00 · 72.7%
Ir
1.00 · 9.1%
Ru
2.00 · 18.2%

Energy & Stability

Energy above hull
0.1219
eV/atom
Formation energy
-0.3720
eV/atom
Corrected total energy
-67.2764
eV
Raw total energy
-67.2764
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.0941
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_1400_spg5

Decomposition

Tm5Ir2 Tm3Ru Tm5Ru2

Computed at

2023-09-29 20:43:59

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: agm006014161).

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 agm006014161
data_agm006014161
_cell_length_a     5.77934
_cell_length_b     7.45849
_cell_length_c     7.45849
_cell_angle_alpha  113.03693
_cell_angle_beta   100.54063
_cell_angle_gamma  100.54063
_cell_volume       279.12092
_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 0.57752 0.34135 0.08168 1.00000
  Tm2 Tm 0.57752 0.08168 0.34135 1.00000
  Tm3 Tm 0.17587 0.36085 0.36085 1.00000
  Tm4 Tm 0.98869 0.21414 0.78616 1.00000
  Tm5 Tm 0.98869 0.78616 0.21414 1.00000
  Tm6 Tm 0.80000 0.64023 0.64023 1.00000
  Tm7 Tm 0.38810 0.92800 0.66986 1.00000
  Tm8 Tm 0.38810 0.66986 0.92800 1.00000
  Ir1 Ir 0.14019 0.99789 0.99789 1.00000
  Ru1 Ru 0.48750 0.69591 0.31787 1.00000
  Ru2 Ru 0.48750 0.31787 0.69591 1.00000
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