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Tm8Ag4Ir3Rh

Alexandria ALEX

Alex-ID: agm045506771 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Tm8Ag4Ir3Rh
Alex-ID
agm045506771
Elements
4
Sites
16
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
342.17
ų
Cell a
6.8704
Å
Cell b
6.8704
Å
Cell c
7.2490
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm8Ag4Ir3Rh
Tm
8.00 · 50.0%
Ag
4.00 · 25.0%
Ir
3.00 · 18.8%
Rh
1.00 · 6.3%

Energy & Stability

Energy above hull
0.0271
eV/atom
Formation energy
-0.6552
eV/atom
Corrected total energy
-91.5946
eV
Raw total energy
-91.5946
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.5293
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB3C4D8_71_spg123

Decomposition

TmAg2 Tm5Ir3 TmRh

Computed at

2025-04-01 18:22:43

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: agm045506771).

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 agm045506771
data_agm045506771
_cell_length_a     6.87041
_cell_length_b     6.87041
_cell_length_c     7.24899
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       342.17084
_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 0.74862 0.25138 0.27511 1.00000
  Tm2 Tm 0.74862 0.74862 0.27511 1.00000
  Tm3 Tm 0.74862 0.74862 0.72489 1.00000
  Tm4 Tm 0.25138 0.74862 0.27511 1.00000
  Tm5 Tm 0.74862 0.25138 0.72489 1.00000
  Tm6 Tm 0.25138 0.25138 0.27511 1.00000
  Tm7 Tm 0.25138 0.25138 0.72489 1.00000
  Tm8 Tm 0.25138 0.74862 0.72489 1.00000
  Ag1 Ag 0.50000 0.50000 0.00000 1.00000
  Ag2 Ag 0.50000 0.00000 0.00000 1.00000
  Ag3 Ag 0.00000 0.00000 0.00000 1.00000
  Ag4 Ag 0.00000 0.50000 0.00000 1.00000
  Ir1 Ir 0.50000 0.50000 0.50000 1.00000
  Ir2 Ir 0.50000 0.00000 0.50000 1.00000
  Ir3 Ir 0.00000 0.50000 0.50000 1.00000
  Rh1 Rh 0.00000 0.00000 0.50000 1.00000
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