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Tm6In5Ag

Alexandria ALEX

Alex-ID: agm006097486 · Space group: Cmmm (#65)

Basic Information

Formula
Tm6In5Ag
Alex-ID
agm006097486
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
303.73
ų
Cell a
5.2566
Å
Cell b
7.3184
Å
Cell c
8.3380
Å
α angle
90.00
°
β angle
71.24
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm6In5Ag
Tm
6.00 · 50.0%
Ag
1.00 · 8.3%
In
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0089
eV/atom
Formation energy
-0.3980
eV/atom
Corrected total energy
-48.3046
eV
Raw total energy
-48.3046
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
9.2612
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_95_spg12

Decomposition

Tm5In4Ag TmIn

Computed at

2023-09-15 23:45:01.757096

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: agm006097486).

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 agm006097486
data_agm006097486
_cell_length_a     5.25662
_cell_length_b     7.31841
_cell_length_c     8.33801
_cell_angle_alpha  90.00027
_cell_angle_beta   71.24302
_cell_angle_gamma  90.00086
_cell_volume       303.72856
_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 0.83541 0.75339 0.32862 1.00000
  Tm2 Tm 0.83542 0.24661 0.32862 1.00000
  Tm3 Tm 0.50000 0.24570 0.00000 1.00000
  Tm4 Tm 0.50000 0.75430 1.00000 1.00000
  Tm5 Tm 0.16458 0.75339 0.67138 1.00000
  Tm6 Tm 0.16459 0.24661 0.67138 1.00000
  Ag1 Ag 0.00000 0.00000 0.00000 1.00000
  In1 In 0.66815 0.50000 0.66462 1.00000
  In2 In 0.33563 1.00000 0.32806 1.00000
  In3 In 0.00000 0.50000 0.00000 1.00000
  In4 In 0.66437 0.00000 0.67194 1.00000
  In5 In 0.33185 0.50000 0.33538 1.00000
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