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Tm4Al3Au

Alexandria ALEX

Alex-ID: agm003554622 · Space group: Pmm2 (#25)

Alexandria Database API

Basic Information

Formula
Tm4Al3Au
Alex-ID
agm003554622
Elements
3
Sites
8
Space group
Pmm2 (#25)
Crystal system
orthorhombic
Volume
187.40
ų
Cell a
3.7096
Å
Cell b
4.4646
Å
Cell c
11.3155
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm4Al3Au
Tm
4.00 · 50.0%
Al
3.00 · 37.5%
Au
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0376
eV/atom
Formation energy
-0.5044
eV/atom
Corrected total energy
-36.4355
eV
Raw total energy
-36.4355
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0060
eV
DOS at Fermi level
7.1082
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

AB3C4_77_spg25

Decomposition

TmAl Tm2Au TmAl2

Computed at

2022-03-22 04:23:33.848825

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: agm003554622).

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 agm003554622
data_agm003554622
_cell_length_a     3.70958
_cell_length_b     4.46458
_cell_length_c     11.31551
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       187.40435
_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 0.50000 0.50000 0.34216 1.00000
  Tm2 Tm 0.00000 0.50000 0.85364 1.00000
  Tm3 Tm 0.00000 0.00000 0.14783 1.00000
  Tm4 Tm 0.50000 0.00000 0.65643 1.00000
  Al1 Al 0.00000 0.50000 0.56815 1.00000
  Al2 Al 0.00000 0.00000 0.42957 1.00000
  Al3 Al 0.50000 0.00000 0.92721 1.00000
  Au1 Au 0.50000 0.50000 0.07500 1.00000
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