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TmAl3Au10

Alexandria ALEX

Alex-ID: agm005836628 · Space group: Fm-3m (#225)

Alexandria Database API

Basic Information

Formula
TmAl3Au10
Alex-ID
agm005836628
Elements
3
Sites
28
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
542.53
ų
Cell a
9.1560
Å
Cell b
9.1557
Å
Cell c
9.1525
Å
α angle
60.01
°
β angle
60.01
°
γ angle
59.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TmAl3Au10
Tm
2.00 · 7.1%
Al
6.00 · 21.4%
Au
20.00 · 71.4%

Energy & Stability

Energy above hull
0.1374
eV/atom
Formation energy
-0.2831
eV/atom
Corrected total energy
-104.8901
eV
Raw total energy
-104.8901
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0021
eV
DOS at Fermi level
7.9469
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C10_5_spg225

Decomposition

Al3Au8 Tm2(AlAu3)3 TmAu4

Computed at

2023-07-19 09:29:43.545344

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: agm005836628).

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 agm005836628
data_agm005836628
_cell_length_a     9.15598
_cell_length_b     9.15570
_cell_length_c     9.15252
_cell_angle_alpha  60.01278
_cell_angle_beta   60.01123
_cell_angle_gamma  59.97673
_cell_volume       542.53086
_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 0.25000 0.25000 0.25000 1.00000
  Tm2 Tm 0.75000 0.75000 0.75000 1.00000
  Al1 Al 0.73312 0.73311 0.26688 1.00000
  Al2 Al 0.73307 0.26693 0.73307 1.00000
  Al3 Al 0.26693 0.73307 0.73307 1.00000
  Al4 Al 0.26688 0.26689 0.73312 1.00000
  Al5 Al 0.73307 0.26693 0.26693 1.00000
  Al6 Al 0.26693 0.73307 0.26693 1.00000
  Au1 Au 1.00000 0.00000 0.34286 1.00000
  Au2 Au 0.99994 0.34284 0.00006 1.00000
  Au3 Au 0.34284 0.99994 0.00006 1.00000
  Au4 Au 0.65714 0.34286 1.00000 1.00000
  Au5 Au 0.38018 0.38018 0.38020 1.00000
  Au6 Au 0.14056 0.61980 0.61982 1.00000
  Au7 Au 0.38020 0.85944 0.38018 1.00000
  Au8 Au 0.65716 0.00006 0.34284 1.00000
  Au9 Au 0.38018 0.38018 0.85944 1.00000
  Au10 Au 0.85944 0.38020 0.38018 1.00000
  Au11 Au 0.61982 0.61982 0.14056 1.00000
  Au12 Au 0.00000 1.00000 0.65714 1.00000
  Au13 Au 0.34286 0.65714 0.00000 1.00000
  Au14 Au 0.00006 0.65716 0.34284 1.00000
  Au15 Au 0.99994 0.34284 0.65716 1.00000
  Au16 Au 0.65716 0.00006 0.99994 1.00000
  Au17 Au 0.61982 0.61982 0.61980 1.00000
  Au18 Au 0.00006 0.65716 0.99994 1.00000
  Au19 Au 0.61980 0.14056 0.61982 1.00000
  Au20 Au 0.34284 0.99994 0.65716 1.00000
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