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Tm8Rh3Au2

Alexandria ALEX

Alex-ID: agm005642777 · Space group: Cmmm (#65)

Basic Information

Formula
Tm8Rh3Au2
Alex-ID
agm005642777
Elements
3
Sites
13
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
320.12
ų
Cell a
4.8324
Å
Cell b
9.6999
Å
Cell c
8.3680
Å
α angle
125.30
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm8Rh3Au2
Tm
8.00 · 61.5%
Rh
3.00 · 23.1%
Au
2.00 · 15.4%

Energy & Stability

Energy above hull
0.1007
eV/atom
Formation energy
-0.6914
eV/atom
Corrected total energy
-73.3696
eV
Raw total energy
-73.3696
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.4926
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C8_146_spg65

Decomposition

Tm2Au Tm5Rh3 TmAu

Computed at

2023-06-16 07:00:14.680008

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: agm005642777).

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 agm005642777
data_agm005642777
_cell_length_a     4.83236
_cell_length_b     9.69986
_cell_length_c     8.36798
_cell_angle_alpha  125.29891
_cell_angle_beta   90.00007
_cell_angle_gamma  90.00000
_cell_volume       320.12105
_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 1.00000 0.61964 0.23919 1.00000
  Tm2 Tm 0.00000 0.38036 0.76081 1.00000
  Tm3 Tm 1.00000 0.12102 0.24205 1.00000
  Tm4 Tm 0.00000 0.87898 0.75795 1.00000
  Tm5 Tm 0.50000 0.63138 0.75950 1.00000
  Tm6 Tm 0.50000 0.12818 0.75978 1.00000
  Tm7 Tm 0.50000 0.87182 0.24022 1.00000
  Tm8 Tm 0.50000 0.36862 0.24050 1.00000
  Rh1 Rh 0.50000 0.00000 0.00000 1.00000
  Rh2 Rh 1.00000 0.24964 0.00020 1.00000
  Rh3 Rh 0.00000 0.75036 0.99980 1.00000
  Au1 Au 0.50000 0.25274 0.50532 1.00000
  Au2 Au 0.50000 0.74726 0.49468 1.00000
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