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TmTiAu4

Alexandria ALEX

Alex-ID: agm014108399 · Space group: Cmmm (#65)

Basic Information

Formula
TmTiAu4
Alex-ID
agm014108399
Elements
3
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
113.36
ų
Cell a
5.0842
Å
Cell b
5.0842
Å
Cell c
5.0643
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TmTiAu4
Tm
1.00 · 16.7%
Ti
1.00 · 16.7%
Au
4.00 · 66.7%

Energy & Stability

Energy above hull
0.0325
eV/atom
Formation energy
-0.6210
eV/atom
Corrected total energy
-29.2017
eV
Raw total energy
-29.2017
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0203
eV
DOS at Fermi level
3.1881
Total magnetisation
0.1168
μB

Additional Information

Prototype ID

ABC4_72_spg82

Decomposition

TmAu2 TiAu2

Computed at

2025-04-16 18:22:02

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: agm014108399).

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 agm014108399
data_agm014108399
_cell_length_a     5.08424
_cell_length_b     5.08424
_cell_length_c     5.06426
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00749
_cell_volume       113.36169
_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 0.00000 1.00000
  Ti1 Ti 0.00000 0.00000 0.50000 1.00000
  Au1 Au 0.16156 0.83844 0.00000 1.00000
  Au2 Au 0.83844 0.16156 0.00000 1.00000
  Au3 Au 0.66855 0.33145 0.50000 1.00000
  Au4 Au 0.33145 0.66855 0.50000 1.00000
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