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Tm6TcPd

Alexandria ALEX

Alex-ID: agm003775751 · Space group: C2/m (#12)

Basic Information

Formula
Tm6TcPd
Alex-ID
agm003775751
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
226.22
ų
Cell a
6.6424
Å
Cell b
6.6420
Å
Cell c
6.3427
Å
α angle
58.43
°
β angle
80.49
°
γ angle
71.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm6TcPd
Tm
6.00 · 75.0%
Tc
1.00 · 12.5%
Pd
1.00 · 12.5%

Energy & Stability

Energy above hull
0.1758
eV/atom
Formation energy
-0.1505
eV/atom
Corrected total energy
-43.5919
eV
Raw total energy
-43.5919
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.7294
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_230_spg12

Decomposition

Tm2Pd Tm3Tc Tm

Computed at

2022-04-20 07:10:45.941858

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: agm003775751).

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 agm003775751
data_agm003775751
_cell_length_a     6.64236
_cell_length_b     6.64200
_cell_length_c     6.34269
_cell_angle_alpha  58.42626
_cell_angle_beta   80.48926
_cell_angle_gamma  71.60461
_cell_volume       226.22382
_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 0.74120 0.44007 0.64363 1.00000
  Tm2 Tm 0.74120 0.08370 0.35637 1.00000
  Tm3 Tm 0.25880 0.91630 0.64363 1.00000
  Tm4 Tm 0.25880 0.55993 0.35637 1.00000
  Tm5 Tm 0.74276 0.75268 1.00000 1.00000
  Tm6 Tm 0.25724 0.24732 0.00000 1.00000
  Tc1 Tc 0.50000 0.50000 0.00000 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
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