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Tm(AgPd3)2

Alexandria ALEX

Alex-ID: agm005770095 · Space group: C2/c (#15)

Basic Information

Formula
Tm(AgPd3)2
Alex-ID
agm005770095
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
311.91
ų
Cell a
5.4315
Å
Cell b
7.7442
Å
Cell c
7.7442
Å
α angle
100.01
°
β angle
98.63
°
γ angle
98.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm(AgPd3)2
Tm
2.00 · 11.1%
Ag
4.00 · 22.2%
Pd
12.00 · 66.7%

Energy & Stability

Energy above hull
0.1592
eV/atom
Formation energy
-0.2745
eV/atom
Corrected total energy
-87.6036
eV
Raw total energy
-87.6036
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0443
eV
DOS at Fermi level
9.5327
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_1484_spg15

Decomposition

TmPd5 AgPd TmPd3

Computed at

2023-07-09 04:12:15.303520

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: agm005770095).

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 agm005770095
data_agm005770095
_cell_length_a     5.43146
_cell_length_b     7.74416
_cell_length_c     7.74416
_cell_angle_alpha  100.00674
_cell_angle_beta   98.63414
_cell_angle_gamma  98.63414
_cell_volume       311.90735
_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 0.25000 0.89615 0.10385 1.00000
  Tm2 Tm 0.75000 0.10385 0.89615 1.00000
  Ag1 Ag 0.12988 0.37541 0.34004 1.00000
  Ag2 Ag 0.37012 0.65996 0.62459 1.00000
  Ag3 Ag 0.87012 0.62459 0.65996 1.00000
  Ag4 Ag 0.62988 0.34004 0.37541 1.00000
  Pd1 Pd 0.51083 0.34793 0.73249 1.00000
  Pd2 Pd 0.98917 0.26751 0.65207 1.00000
  Pd3 Pd 0.48917 0.65207 0.26751 1.00000
  Pd4 Pd 0.01083 0.73249 0.34793 1.00000
  Pd5 Pd 0.70708 0.92905 0.54638 1.00000
  Pd6 Pd 0.79292 0.45362 0.07095 1.00000
  Pd7 Pd 0.29292 0.07095 0.45362 1.00000
  Pd8 Pd 0.20708 0.54638 0.92905 1.00000
  Pd9 Pd 0.31182 0.24663 0.03481 1.00000
  Pd10 Pd 0.18818 0.96519 0.75337 1.00000
  Pd11 Pd 0.68818 0.75337 0.96519 1.00000
  Pd12 Pd 0.81182 0.03481 0.24663 1.00000
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