Navigation

HEAS Data Platform · Materials Science Database

Pm4TcPd

Alexandria ALEX

Alex-ID: agm005809929 · Space group: C2/c (#15)

Basic Information

Formula
Pm4TcPd
Alex-ID
agm005809929
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
333.34
ų
Cell a
6.5066
Å
Cell b
8.0800
Å
Cell c
8.0800
Å
α angle
110.48
°
β angle
108.14
°
γ angle
108.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm4TcPd
Pm
8.00 · 66.7%
Tc
2.00 · 16.7%
Pd
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0075
eV/atom
Formation energy
-0.2776
eV/atom
Corrected total energy
-72.4542
eV
Raw total energy
-72.4542
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0093
eV
DOS at Fermi level
11.1613
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_1313_spg15

Decomposition

Pm3Pd PmTc2 Pm

Computed at

2023-07-31 12:30:01.285577

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: agm005809929).

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 agm005809929
data_agm005809929
_cell_length_a     6.50660
_cell_length_b     8.08001
_cell_length_c     8.08001
_cell_angle_alpha  110.48323
_cell_angle_beta   108.14218
_cell_angle_gamma  108.14212
_cell_volume       333.34255
_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
  Pm1 Pm 0.78095 0.63417 0.76893 1.00000
  Pm2 Pm 0.09308 0.94922 0.29600 1.00000
  Pm3 Pm 0.71905 0.23107 0.36583 1.00000
  Pm4 Pm 0.40692 0.70400 0.05078 1.00000
  Pm5 Pm 0.59308 0.29600 0.94922 1.00000
  Pm6 Pm 0.28095 0.76893 0.63417 1.00000
  Pm7 Pm 0.90692 0.05078 0.70400 1.00000
  Pm8 Pm 0.21905 0.36583 0.23107 1.00000
  Tc1 Tc 0.25000 0.00322 0.99678 1.00000
  Tc2 Tc 0.75000 0.99678 0.00322 1.00000
  Pd1 Pd 0.75000 0.63411 0.36589 1.00000
  Pd2 Pd 0.25000 0.36589 0.63411 1.00000
Get direct link