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Tm6CuAg5

Alexandria ALEX

Alex-ID: agm006089679 · Space group: Cmmm (#65)

Basic Information

Formula
Tm6CuAg5
Alex-ID
agm006089679
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
271.75
ų
Cell a
5.0665
Å
Cell b
7.0688
Å
Cell c
7.9994
Å
α angle
90.00
°
β angle
71.54
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm6CuAg5
Tm
6.00 · 50.0%
Ag
5.00 · 41.7%
Cu
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0026
eV/atom
Formation energy
-0.3216
eV/atom
Corrected total energy
-49.1049
eV
Raw total energy
-49.1048
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0018
eV
DOS at Fermi level
5.1204
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_47_spg65

Decomposition

Tm5Cu4Ag TmAg

Computed at

2023-08-25 19:19:22.297004

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: agm006089679).

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 agm006089679
data_agm006089679
_cell_length_a     5.06653
_cell_length_b     7.06883
_cell_length_c     7.99939
_cell_angle_alpha  90.00068
_cell_angle_beta   71.53760
_cell_angle_gamma  90.00213
_cell_volume       271.74831
_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 0.83661 0.75315 0.32681 1.00000
  Tm2 Tm 0.83659 0.24685 0.32681 1.00000
  Tm3 Tm 0.49998 0.24345 1.00000 1.00000
  Tm4 Tm 0.50002 0.75655 0.00000 1.00000
  Tm5 Tm 0.16341 0.75315 0.67319 1.00000
  Tm6 Tm 0.16339 0.24685 0.67319 1.00000
  Ag1 Ag 0.66813 0.50000 0.66375 1.00000
  Ag2 Ag 0.33154 1.00000 0.33692 1.00000
  Ag3 Ag 0.00000 0.50000 0.00000 1.00000
  Ag4 Ag 0.66846 0.00000 0.66308 1.00000
  Ag5 Ag 0.33187 0.50000 0.33625 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
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