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Tm5Te5Au

Alexandria ALEX

Alex-ID: agm003673529 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Tm5Te5Au
Alex-ID
agm003673529
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
334.72
ų
Cell a
6.0773
Å
Cell b
7.4778
Å
Cell c
8.5113
Å
α angle
107.06
°
β angle
90.00
°
γ angle
113.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm5Te5Au
Tm
5.00 · 45.5%
Te
5.00 · 45.5%
Au
1.00 · 9.1%

Energy & Stability

Energy above hull
0.0614
eV/atom
Formation energy
-1.1912
eV/atom
Corrected total energy
-54.4463
eV
Raw total energy
-54.4463
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0262
eV
DOS at Fermi level
8.0701
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C5_0_spg12

Decomposition

Tm5Te6 Tm3Te4 TmAu

Computed at

2022-04-09 18:18:16.312947

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: agm003673529).

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 agm003673529
data_agm003673529
_cell_length_a     6.07731
_cell_length_b     7.47777
_cell_length_c     8.51125
_cell_angle_alpha  107.05515
_cell_angle_beta   90.00000
_cell_angle_gamma  113.97628
_cell_volume       334.71511
_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 0.84434 0.68868 0.15949 1.00000
  Tm2 Tm 0.84393 0.68787 0.68027 1.00000
  Tm3 Tm 0.50000 0.00000 0.00000 1.00000
  Tm4 Tm 0.15607 0.31213 0.31973 1.00000
  Tm5 Tm 0.15566 0.31132 0.84051 1.00000
  Te1 Te 0.67885 0.35769 0.33541 1.00000
  Te2 Te 0.66654 0.33308 0.82818 1.00000
  Te3 Te 0.00000 0.00000 0.50000 1.00000
  Te4 Te 0.33346 0.66692 0.17182 1.00000
  Te5 Te 0.32115 0.64231 0.66459 1.00000
  Au1 Au 0.00000 0.00000 0.00000 1.00000
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