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Tm8AgPd4

Alexandria ALEX

Alex-ID: agm097306231 · Space group: Pm (#6)

Basic Information

Formula
Tm8AgPd4
Alex-ID
agm097306231
Elements
3
Sites
13
Space group
Pm (#6)
Crystal system
monoclinic
Volume
318.62
ų
Cell a
4.7504
Å
Cell b
8.3668
Å
Cell c
9.3193
Å
α angle
59.34
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm8AgPd4
Tm
8.00 · 61.5%
Ag
1.00 · 7.7%
Pd
4.00 · 30.8%

Energy & Stability

Energy above hull
0.1125
eV/atom
Formation energy
-0.5481
eV/atom
Corrected total energy
-66.5194
eV
Raw total energy
-66.5194
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.8608
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_1225_spg6

Decomposition

Tm4Ag3Pd Tm2Pd TmPd

Computed at

2025-06-18 00:33:52

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: agm097306231).

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 agm097306231
data_agm097306231
_cell_length_a     4.75037
_cell_length_b     8.36677
_cell_length_c     9.31928
_cell_angle_alpha  59.34186
_cell_angle_beta   89.99997
_cell_angle_gamma  89.99833
_cell_volume       318.62472
_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 0.69226 0.05901 0.19349 1.00000
  Tm2 Tm 0.69231 0.65672 0.13245 1.00000
  Tm3 Tm 0.69230 0.62514 0.78965 1.00000
  Tm4 Tm 0.69230 0.36140 0.55240 1.00000
  Tm5 Tm 0.19224 0.76077 0.48067 1.00000
  Tm6 Tm 0.19225 0.23328 0.32727 1.00000
  Tm7 Tm 0.19228 0.30010 0.87303 1.00000
  Tm8 Tm 0.19231 0.94444 0.76258 1.00000
  Ag1 Ag 0.69233 0.05608 0.88571 1.00000
  Pd1 Pd 0.19232 0.91597 0.12073 1.00000
  Pd2 Pd 0.19238 0.55450 0.99414 1.00000
  Pd3 Pd 0.19234 0.52725 0.35991 1.00000
  Pd4 Pd 0.69238 0.00533 0.52798 1.00000
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