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Tm3IrAu2

Alexandria ALEX

Alex-ID: agm033592902 · Space group: C2/m (#12)

Basic Information

Formula
Tm3IrAu2
Alex-ID
agm033592902
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
256.80
ų
Cell a
7.7695
Å
Cell b
7.7695
Å
Cell c
8.6121
Å
α angle
57.19
°
β angle
122.81
°
γ angle
142.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm3IrAu2
Tm
6.00 · 50.0%
Ir
2.00 · 16.7%
Au
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0099
eV/atom
Formation energy
-0.9025
eV/atom
Corrected total energy
-68.4910
eV
Raw total energy
-68.4910
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0070
eV
DOS at Fermi level
7.2536
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_2535_spg2

Decomposition

Tm2IrAu TmAu

Computed at

2025-04-15 10:41:31

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: agm033592902).

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 agm033592902
data_agm033592902
_cell_length_a     7.76945
_cell_length_b     7.76945
_cell_length_c     8.61209
_cell_angle_alpha  57.18569
_cell_angle_beta   122.81431
_cell_angle_gamma  142.99077
_cell_volume       256.79775
_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 0.58134 0.41866 0.24252 1.00000
  Tm2 Tm 0.75057 0.24943 0.76430 1.00000
  Tm3 Tm 0.41866 0.58134 0.75748 1.00000
  Tm4 Tm 0.09189 0.90811 0.76283 1.00000
  Tm5 Tm 0.90811 0.09189 0.23717 1.00000
  Tm6 Tm 0.24943 0.75057 0.23570 1.00000
  Ir1 Ir 0.33327 0.66673 0.99835 1.00000
  Ir2 Ir 0.66673 0.33327 0.00165 1.00000
  Au1 Au 0.00000 0.00000 0.00000 1.00000
  Au2 Au 0.50000 0.50000 0.50000 1.00000
  Au3 Au 0.83753 0.16247 0.50905 1.00000
  Au4 Au 0.16247 0.83753 0.49095 1.00000
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