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Tm6CuAg3Ir2

Alexandria ALEX

Alex-ID: agm024974372 · Space group: P2/m (#10)

Basic Information

Formula
Tm6CuAg3Ir2
Alex-ID
agm024974372
Elements
4
Sites
12
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
257.57
ų
Cell a
7.9552
Å
Cell b
3.4796
Å
Cell c
9.9419
Å
α angle
90.00
°
β angle
110.62
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm6CuAg3Ir2
Tm
6.00 · 50.0%
Cu
1.00 · 8.3%
Ag
3.00 · 25.0%
Ir
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0133
eV/atom
Formation energy
-0.5522
eV/atom
Corrected total energy
-63.8911
eV
Raw total energy
-63.8911
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0383
eV
DOS at Fermi level
8.5003
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_182_spg12

Decomposition

Tm6Ag5Ir TmCu2 Tm5Ir3 TmAg2

Computed at

2025-02-27 04:46:21

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: agm024974372).

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 agm024974372
data_agm024974372
_cell_length_a     7.95518
_cell_length_b     3.47958
_cell_length_c     9.94188
_cell_angle_alpha  90.00000
_cell_angle_beta   110.61583
_cell_angle_gamma  90.00000
_cell_volume       257.57468
_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 0.17364 0.50000 0.40462 1.00000
  Tm2 Tm 0.84849 0.50000 0.07633 1.00000
  Tm3 Tm 0.82636 0.50000 0.59538 1.00000
  Tm4 Tm 0.52051 0.50000 0.74834 1.00000
  Tm5 Tm 0.47949 0.50000 0.25166 1.00000
  Tm6 Tm 0.15151 0.50000 0.92367 1.00000
  Cu1 Cu 0.50000 0.00000 0.50000 1.00000
  Ag1 Ag 0.50000 0.00000 0.00000 1.00000
  Ag2 Ag 0.17489 0.00000 0.66643 1.00000
  Ag3 Ag 0.82511 0.00000 0.33357 1.00000
  Ir1 Ir 0.16620 0.00000 0.16754 1.00000
  Ir2 Ir 0.83380 0.00000 0.83246 1.00000
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