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TmPd2

Alexandria ALEX

Alex-ID: agm002234232 · Space group: P6_3/mmc (#194)

Basic Information

Formula
TmPd2
Alex-ID
agm002234232
Elements
2
Sites
12
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
224.13
ų
Cell a
5.4415
Å
Cell b
5.4415
Å
Cell c
8.7405
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TmPd2
Tm
4.00 · 33.3%
Pd
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1580
eV/atom
Formation energy
-0.8075
eV/atom
Corrected total energy
-69.1184
eV
Raw total energy
-69.1184
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
5.9404
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_79_spg194

Decomposition

TmPd2

Computed at

2018-07-21 16:40:13

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: agm002234232).

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 agm002234232
data_agm002234232
_cell_length_a     5.44150
_cell_length_b     5.44150
_cell_length_c     8.74049
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       224.13187
_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 0.33333 0.66667 0.06273 1.00000
  Tm2 Tm 0.66667 0.33333 0.93727 1.00000
  Tm3 Tm 0.66667 0.33333 0.56273 1.00000
  Tm4 Tm 0.33333 0.66667 0.43727 1.00000
  Pd1 Pd 0.83040 0.16960 0.25000 1.00000
  Pd2 Pd 0.83040 0.66081 0.25000 1.00000
  Pd3 Pd 0.66081 0.83040 0.75000 1.00000
  Pd4 Pd 0.16960 0.83040 0.75000 1.00000
  Pd5 Pd 0.00000 0.00000 0.00000 1.00000
  Pd6 Pd 0.33919 0.16960 0.25000 1.00000
  Pd7 Pd 0.16960 0.33919 0.75000 1.00000
  Pd8 Pd 0.00000 0.00000 0.50000 1.00000
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