Navigation

HEAS Data Platform · Materials Science Database

Tm2Al2AgPd5

Alexandria ALEX

Alex-ID: agm005139893 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Tm2Al2AgPd5
Alex-ID
agm005139893
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
357.63
ų
Cell a
3.6672
Å
Cell b
9.8753
Å
Cell c
9.8753
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm2Al2AgPd5
Tm
4.00 · 20.0%
Al
4.00 · 20.0%
Ag
2.00 · 10.0%
Pd
10.00 · 50.0%

Energy & Stability

Energy above hull
0.1674
eV/atom
Formation energy
-0.7012
eV/atom
Corrected total energy
-104.5226
eV
Raw total energy
-104.5226
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0211
eV
DOS at Fermi level
12.6416
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D5_6_spg127

Decomposition

TmAg4 TmAgPd2 Tm6Al7Pd16 TmAl2Pd5

Computed at

2022-07-14 09:08:40.352810

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: agm005139893).

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 agm005139893
data_agm005139893
_cell_length_a     3.66723
_cell_length_b     9.87528
_cell_length_c     9.87528
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       357.63211
_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 0.00000 0.67847 0.17847 1.00000
  Tm2 Tm 0.00000 0.32153 0.82153 1.00000
  Tm3 Tm 0.00000 0.17847 0.32153 1.00000
  Tm4 Tm 0.00000 0.82153 0.67847 1.00000
  Al1 Al 0.00000 0.11933 0.61933 1.00000
  Al2 Al 0.00000 0.88067 0.38067 1.00000
  Al3 Al 0.00000 0.61933 0.88067 1.00000
  Al4 Al 0.00000 0.38067 0.11933 1.00000
  Ag1 Ag 0.00000 0.00000 0.00000 1.00000
  Ag2 Ag 0.00000 0.50000 0.50000 1.00000
  Pd1 Pd 0.50000 0.20958 0.06697 1.00000
  Pd2 Pd 0.50000 0.79042 0.93303 1.00000
  Pd3 Pd 0.50000 0.06697 0.79042 1.00000
  Pd4 Pd 0.50000 0.70958 0.43303 1.00000
  Pd5 Pd 0.50000 0.93303 0.20958 1.00000
  Pd6 Pd 0.50000 0.29042 0.56697 1.00000
  Pd7 Pd 0.50000 0.56697 0.70958 1.00000
  Pd8 Pd 0.50000 0.43303 0.29042 1.00000
  Pd9 Pd 0.50000 0.50000 0.00000 1.00000
  Pd10 Pd 0.50000 0.00000 0.50000 1.00000
Get direct link