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Tm2Ag6Pd

Alexandria ALEX

Alex-ID: agm005674374 · Space group: C2/m (#12)

Basic Information

Formula
Tm2Ag6Pd
Alex-ID
agm005674374
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
174.97
ų
Cell a
4.0203
Å
Cell b
6.9445
Å
Cell c
7.0280
Å
α angle
110.53
°
β angle
106.62
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm2Ag6Pd
Tm
2.00 · 22.2%
Ag
6.00 · 66.7%
Pd
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0451
eV/atom
Formation energy
-0.3008
eV/atom
Corrected total energy
-33.9509
eV
Raw total energy
-33.9509
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0334
eV
DOS at Fermi level
3.6311
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_734_spg12

Decomposition

TmAg2Pd TmAg4

Computed at

2023-07-09 04:27:27.815278

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: agm005674374).

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 agm005674374
data_agm005674374
_cell_length_a     4.02026
_cell_length_b     6.94450
_cell_length_c     7.02805
_cell_angle_alpha  110.53176
_cell_angle_beta   106.61957
_cell_angle_gamma  90.00000
_cell_volume       174.97037
_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 0.94274 0.19152 0.88548 1.00000
  Tm2 Tm 0.05726 0.80848 0.11452 1.00000
  Ag1 Ag 0.39120 0.83278 0.78240 1.00000
  Ag2 Ag 0.60880 0.16722 0.21760 1.00000
  Ag3 Ag 0.72956 0.82820 0.45912 1.00000
  Ag4 Ag 0.16992 0.49903 0.33984 1.00000
  Ag5 Ag 0.27044 0.17180 0.54088 1.00000
  Ag6 Ag 0.83008 0.50097 0.66016 1.00000
  Pd1 Pd 0.50000 0.50000 0.00000 1.00000
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