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Tm6Al2Rh

Alexandria ALEX

Alex-ID: agm002248348 · Space group: P-62m (#189)

Basic Information

Formula
Tm6Al2Rh
Alex-ID
agm002248348
Elements
3
Sites
9
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
226.63
ų
Cell a
3.7391
Å
Cell b
8.3658
Å
Cell c
8.3658
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm6Al2Rh
Tm
6.00 · 66.7%
Rh
1.00 · 11.1%
Al
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0664
eV/atom
Formation energy
-0.4032
eV/atom
Corrected total energy
-45.3007
eV
Raw total energy
-45.3007
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.5410
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

AB2C6_1_spg189

Decomposition

Tm2Al Tm4AlRh

Computed at

2018-09-29 20:37:42

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: agm002248348).

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 agm002248348
data_agm002248348
_cell_length_a     3.73912
_cell_length_b     8.36577
_cell_length_c     8.36577
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       226.62762
_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 0.00000 0.74897 0.74897 1.00000
  Tm2 Tm 0.00000 0.25103 1.00000 1.00000
  Tm3 Tm 0.00000 1.00000 0.25103 1.00000
  Tm4 Tm 0.50000 0.39396 0.39396 1.00000
  Tm5 Tm 0.50000 0.60604 0.00000 1.00000
  Tm6 Tm 0.50000 0.00000 0.60604 1.00000
  Rh1 Rh 0.50000 0.00000 0.00000 1.00000
  Al1 Al 0.00000 0.33333 0.66667 1.00000
  Al2 Al 0.00000 0.66667 0.33333 1.00000
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