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Tm2AlAu4

Alexandria ALEX

Alex-ID: agm006014367 · Space group: R-3m (#166)

Basic Information

Formula
Tm2AlAu4
Alex-ID
agm006014367
Elements
3
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
154.90
ų
Cell a
4.4229
Å
Cell b
4.4229
Å
Cell c
9.4933
Å
α angle
76.53
°
β angle
76.53
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm2AlAu4
Tm
2.00 · 28.6%
Au
4.00 · 57.1%
Al
1.00 · 14.3%

Energy & Stability

Energy above hull
0.1507
eV/atom
Formation energy
-0.6592
eV/atom
Corrected total energy
-30.4125
eV
Raw total energy
-30.4125
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.1632
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_752_spg166

Decomposition

TmAlAu2 TmAu2

Computed at

2023-08-30 11:35:02

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: agm006014367).

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 agm006014367
data_agm006014367
_cell_length_a     4.42293
_cell_length_b     4.42293
_cell_length_c     9.49326
_cell_angle_alpha  76.52838
_cell_angle_beta   76.52838
_cell_angle_gamma  59.99878
_cell_volume       154.89941
_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 0.75196 0.75196 0.74413 1.00000
  Tm2 Tm 0.24804 0.24804 0.25587 1.00000
  Au1 Au 0.86129 0.86129 0.41614 1.00000
  Au2 Au 0.13871 0.13871 0.58386 1.00000
  Au3 Au 0.63691 0.63691 0.08927 1.00000
  Au4 Au 0.36309 0.36309 0.91073 1.00000
  Al1 Al 0.00000 0.00000 0.00000 1.00000
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