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Tm3(AgAu2)2

Alexandria ALEX

Alex-ID: agm005686412 · Space group: C2/c (#15)

Basic Information

Formula
Tm3(AgAu2)2
Alex-ID
agm005686412
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
380.80
ų
Cell a
5.2541
Å
Cell b
8.7260
Å
Cell c
8.7260
Å
α angle
75.88
°
β angle
81.32
°
γ angle
81.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm3(AgAu2)2
Tm
6.00 · 33.3%
Ag
4.00 · 22.2%
Au
8.00 · 44.4%

Energy & Stability

Energy above hull
0.1034
eV/atom
Formation energy
-0.6141
eV/atom
Corrected total energy
-75.5075
eV
Raw total energy
-75.5074
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0027
eV
DOS at Fermi level
9.8367
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_422_spg15

Decomposition

TmAgAu TmAu2

Computed at

2023-06-26 16:01:50.253579

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: agm005686412).

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 agm005686412
data_agm005686412
_cell_length_a     5.25413
_cell_length_b     8.72596
_cell_length_c     8.72596
_cell_angle_alpha  75.87739
_cell_angle_beta   81.32051
_cell_angle_gamma  81.32050
_cell_volume       380.80249
_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 0.06435 0.96517 0.71610 1.00000
  Tm2 Tm 0.43565 0.28390 0.03483 1.00000
  Tm3 Tm 0.93565 0.03483 0.28390 1.00000
  Tm4 Tm 0.56435 0.71610 0.96517 1.00000
  Tm5 Tm 0.25000 0.37873 0.62127 1.00000
  Tm6 Tm 0.75000 0.62127 0.37873 1.00000
  Ag1 Ag 0.62706 0.84866 0.59602 1.00000
  Ag2 Ag 0.87294 0.40398 0.15134 1.00000
  Ag3 Ag 0.37294 0.15134 0.40398 1.00000
  Ag4 Ag 0.12706 0.59602 0.84866 1.00000
  Au1 Au 0.51476 0.06948 0.80559 1.00000
  Au2 Au 0.98524 0.19441 0.93052 1.00000
  Au3 Au 0.48524 0.93052 0.19441 1.00000
  Au4 Au 0.01476 0.80559 0.06948 1.00000
  Au5 Au 0.17849 0.73703 0.49383 1.00000
  Au6 Au 0.32151 0.50617 0.26297 1.00000
  Au7 Au 0.82151 0.26297 0.50617 1.00000
  Au8 Au 0.67849 0.49383 0.73703 1.00000
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