Navigation

HEAS Data Platform · Materials Science Database

Tm6Ag3IrAu2

Alexandria ALEX

Alex-ID: agm034758043 · Space group: Cmmm (#65)

Basic Information

Formula
Tm6Ag3IrAu2
Alex-ID
agm034758043
Elements
4
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
267.50
ų
Cell a
7.8586
Å
Cell b
7.8586
Å
Cell c
7.2172
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm6Ag3IrAu2
Tm
6.00 · 50.0%
Ag
3.00 · 25.0%
Ir
1.00 · 8.3%
Au
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0170
eV/atom
Formation energy
-0.6308
eV/atom
Corrected total energy
-58.3682
eV
Raw total energy
-58.3682
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0137
eV
DOS at Fermi level
9.0408
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C3D6_242_spg12

Decomposition

Tm2AgAu Tm5Ir3 TmAg2 TmAu

Computed at

2024-12-10 09:37:53

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: agm034758043).

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 agm034758043
data_agm034758043
_cell_length_a     7.85856
_cell_length_b     7.85856
_cell_length_c     7.21715
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.11759
_cell_volume       267.50340
_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 0.66156 0.33844 0.26119 1.00000
  Tm2 Tm 0.33844 0.66156 0.26119 1.00000
  Tm3 Tm 0.33844 0.66156 0.73881 1.00000
  Tm4 Tm 0.00000 0.00000 0.26701 1.00000
  Tm5 Tm 0.00000 0.00000 0.73299 1.00000
  Tm6 Tm 0.66156 0.33844 0.73881 1.00000
  Ag1 Ag 0.50000 0.50000 0.00000 1.00000
  Ag2 Ag 0.16687 0.83313 0.00000 1.00000
  Ag3 Ag 0.83313 0.16687 0.00000 1.00000
  Ir1 Ir 0.50000 0.50000 0.50000 1.00000
  Au1 Au 0.17006 0.82994 0.50000 1.00000
  Au2 Au 0.82994 0.17006 0.50000 1.00000
Get direct link