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Tm6Ag3IrOs2

Alexandria ALEX

Alex-ID: agm042020708 · Space group: C2/m (#12)

Basic Information

Formula
Tm6Ag3IrOs2
Alex-ID
agm042020708
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
253.89
ų
Cell a
7.5493
Å
Cell b
7.5493
Å
Cell c
8.8230
Å
α angle
59.05
°
β angle
120.95
°
γ angle
143.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm6Ag3IrOs2
Tm
6.00 · 50.0%
Ag
3.00 · 25.0%
Ir
1.00 · 8.3%
Os
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0089
eV/atom
Formation energy
-0.4745
eV/atom
Corrected total energy
-72.3971
eV
Raw total energy
-72.3971
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0037
eV
DOS at Fermi level
6.6434
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C3D6_407_spg2

Decomposition

Tm5Ir3 TmAg2 TmOs2 Tm2AgOs

Computed at

2025-01-20 10:26:05

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: agm042020708).

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 agm042020708
data_agm042020708
_cell_length_a     7.54926
_cell_length_b     7.54926
_cell_length_c     8.82298
_cell_angle_alpha  59.04585
_cell_angle_beta   120.95415
_cell_angle_gamma  143.06207
_cell_volume       253.88862
_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 0.09256 0.90744 0.77582 1.00000
  Tm2 Tm 0.24204 0.75796 0.22417 1.00000
  Tm3 Tm 0.90744 0.09256 0.22418 1.00000
  Tm4 Tm 0.42496 0.57504 0.77480 1.00000
  Tm5 Tm 0.75796 0.24204 0.77583 1.00000
  Tm6 Tm 0.57504 0.42496 0.22520 1.00000
  Ag1 Ag 0.83233 0.16767 0.49801 1.00000
  Ag2 Ag 0.16767 0.83233 0.50199 1.00000
  Ag3 Ag 0.50000 0.50000 0.50000 1.00000
  Ir1 Ir 0.00000 0.00000 0.00000 1.00000
  Os1 Os 0.66635 0.33365 0.99992 1.00000
  Os2 Os 0.33365 0.66635 0.00008 1.00000
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