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Tm6Ag3Pd2Pt

Alexandria ALEX

Alex-ID: agm040487904 · Space group: C2/m (#12)

Basic Information

Formula
Tm6Ag3Pd2Pt
Alex-ID
agm040487904
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
262.95
ų
Cell a
7.7806
Å
Cell b
7.7806
Å
Cell c
8.7591
Å
α angle
57.63
°
β angle
122.37
°
γ angle
143.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm6Ag3Pd2Pt
Tm
6.00 · 50.0%
Ag
3.00 · 25.0%
Pd
2.00 · 16.7%
Pt
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0149
eV/atom
Formation energy
-0.7005
eV/atom
Corrected total energy
-60.2623
eV
Raw total energy
-60.2623
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.7455
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C3D6_407_spg2

Decomposition

Tm4Ag3Pt TmPd

Computed at

2024-12-09 08:46:50

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: agm040487904).

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 agm040487904
data_agm040487904
_cell_length_a     7.78060
_cell_length_b     7.78060
_cell_length_c     8.75907
_cell_angle_alpha  57.63382
_cell_angle_beta   122.36618
_cell_angle_gamma  143.08041
_cell_volume       262.94642
_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 0.08600 0.91400 0.76365 1.00000
  Tm2 Tm 0.24361 0.75639 0.23613 1.00000
  Tm3 Tm 0.91400 0.08600 0.23635 1.00000
  Tm4 Tm 0.42216 0.57784 0.76632 1.00000
  Tm5 Tm 0.75639 0.24361 0.76387 1.00000
  Tm6 Tm 0.57784 0.42216 0.23368 1.00000
  Ag1 Ag 0.83073 0.16927 0.49472 1.00000
  Ag2 Ag 0.16927 0.83073 0.50528 1.00000
  Ag3 Ag 0.50000 0.50000 0.50000 1.00000
  Pd1 Pd 0.67147 0.32853 0.99987 1.00000
  Pd2 Pd 0.32853 0.67147 0.00013 1.00000
  Pt1 Pt 0.00000 0.00000 0.00000 1.00000
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