Navigation

HEAS Data Platform · Materials Science Database

Tm2Cd5Au

Alexandria ALEX

Alex-ID: agm005874401 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Tm2Cd5Au
Alex-ID
agm005874401
Elements
3
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
203.59
ų
Cell a
4.7185
Å
Cell b
4.7185
Å
Cell c
10.9046
Å
α angle
77.50
°
β angle
77.50
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm2Cd5Au
Tm
2.00 · 25.0%
Cd
5.00 · 62.5%
Au
1.00 · 12.5%

Energy & Stability

Energy above hull
0.2347
eV/atom
Formation energy
-0.1348
eV/atom
Corrected total energy
-17.9166
eV
Raw total energy
-17.9166
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.3045
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_977_spg166

Decomposition

TmCd3 Tm11Cd45 TmCdAu

Computed at

2023-08-21 23:14:28

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: agm005874401).

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 agm005874401
data_agm005874401
_cell_length_a     4.71851
_cell_length_b     4.71851
_cell_length_c     10.90456
_cell_angle_alpha  77.50500
_cell_angle_beta   77.50498
_cell_angle_gamma  60.00001
_cell_volume       203.58913
_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 0.09090 0.09090 0.72731 1.00000
  Tm2 Tm 0.90910 0.90910 0.27269 1.00000
  Cd1 Cd 0.50000 0.50000 0.50000 1.00000
  Cd2 Cd 0.36544 0.36544 0.90367 1.00000
  Cd3 Cd 0.63456 0.63456 0.09633 1.00000
  Cd4 Cd 0.19795 0.19795 0.40616 1.00000
  Cd5 Cd 0.80205 0.80205 0.59384 1.00000
  Au1 Au 0.00000 0.00000 0.00000 1.00000
Get direct link