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Tm6CoPd3

Alexandria ALEX

Alex-ID: agm003580733 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
Tm6CoPd3
Alex-ID
agm003580733
Elements
3
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
481.87
ų
Cell a
6.6429
Å
Cell b
7.4211
Å
Cell c
9.7765
Å
α angle
90.00
°
β angle
88.97
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm6CoPd3
Tm
12.00 · 60.0%
Co
2.00 · 10.0%
Pd
6.00 · 30.0%

Energy & Stability

Energy above hull
0.0799
eV/atom
Formation energy
-0.5774
eV/atom
Corrected total energy
-110.6099
eV
Raw total energy
-110.6099
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.0220
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

AB3C6_308_spg14

Decomposition

Tm5Co2Pd Tm2Pd TmPd

Computed at

2022-03-28 22:36:18.542564

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: agm003580733).

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 agm003580733
data_agm003580733
_cell_length_a     6.64285
_cell_length_b     7.42106
_cell_length_c     9.77648
_cell_angle_alpha  90.00000
_cell_angle_beta   88.96509
_cell_angle_gamma  90.00000
_cell_volume       481.87279
_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 0.66991 0.16633 0.93465 1.00000
  Tm2 Tm 0.65189 0.18693 0.56864 1.00000
  Tm3 Tm 0.66220 0.45217 0.25724 1.00000
  Tm4 Tm 0.33780 0.54783 0.74276 1.00000
  Tm5 Tm 0.34811 0.81307 0.43136 1.00000
  Tm6 Tm 0.33009 0.83367 0.06535 1.00000
  Tm7 Tm 0.16991 0.33367 0.43465 1.00000
  Tm8 Tm 0.15189 0.31307 0.06864 1.00000
  Tm9 Tm 0.16220 0.04783 0.75724 1.00000
  Tm10 Tm 0.83780 0.95217 0.24276 1.00000
  Tm11 Tm 0.84811 0.68693 0.93136 1.00000
  Tm12 Tm 0.83009 0.66633 0.56535 1.00000
  Co1 Co 0.50000 0.50000 0.50000 1.00000
  Co2 Co 0.00000 0.00000 0.00000 1.00000
  Pd1 Pd 0.55625 0.88276 0.74744 1.00000
  Pd2 Pd 0.50000 0.50000 0.00000 1.00000
  Pd3 Pd 0.44375 0.11724 0.25256 1.00000
  Pd4 Pd 0.05625 0.61724 0.24744 1.00000
  Pd5 Pd 0.00000 0.00000 0.50000 1.00000
  Pd6 Pd 0.94375 0.38276 0.75256 1.00000
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