Navigation

HEAS Data Platform · Materials Science Database

TmAl3NiAu

Alexandria ALEX

Alex-ID: agm005045643 · Space group: Cmcm (#63)

Basic Information

Formula
TmAl3NiAu
Alex-ID
agm005045643
Elements
4
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
214.60
ų
Cell a
5.7332
Å
Cell b
6.0950
Å
Cell c
6.8558
Å
α angle
116.39
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TmAl3NiAu
Tm
2.00 · 16.7%
Al
6.00 · 50.0%
Ni
2.00 · 16.7%
Au
2.00 · 16.7%

Energy & Stability

Energy above hull
0.2271
eV/atom
Formation energy
-0.4507
eV/atom
Corrected total energy
-54.9469
eV
Raw total energy
-54.9469
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.3770
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD3_367_spg63

Decomposition

Tm3Al7Au4 TmAlAu Al3Ni2 Tm4(Al8Ni3)3

Computed at

2022-07-05 10:26:17.773008

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: agm005045643).

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 agm005045643
data_agm005045643
_cell_length_a     5.73317
_cell_length_b     6.09498
_cell_length_c     6.85581
_cell_angle_alpha  116.39214
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       214.59732
_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 0.75000 0.27830 0.55659 1.00000
  Tm2 Tm 0.25000 0.72170 0.44341 1.00000
  Al1 Al 0.25000 0.13370 0.26740 1.00000
  Al2 Al 0.00000 0.28452 1.00000 1.00000
  Al3 Al 0.50000 0.71548 0.00000 1.00000
  Al4 Al 0.50000 0.28452 1.00000 1.00000
  Al5 Al 0.00000 0.71548 0.00000 1.00000
  Al6 Al 0.75000 0.86630 0.73260 1.00000
  Ni1 Ni 0.25000 0.93124 0.86249 1.00000
  Ni2 Ni 0.75000 0.06876 0.13751 1.00000
  Au1 Au 0.25000 0.34322 0.68643 1.00000
  Au2 Au 0.75000 0.65678 0.31357 1.00000
Get direct link