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Pm5Te5Pd

Alexandria ALEX

Alex-ID: agm003673591 · Space group: C2/m (#12)

Basic Information

Formula
Pm5Te5Pd
Alex-ID
agm003673591
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
368.11
ų
Cell a
6.3041
Å
Cell b
7.6845
Å
Cell c
8.8037
Å
α angle
107.13
°
β angle
90.00
°
γ angle
114.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm5Te5Pd
Pm
5.00 · 45.5%
Te
5.00 · 45.5%
Pd
1.00 · 9.1%

Energy & Stability

Energy above hull
0.1007
eV/atom
Formation energy
-1.2642
eV/atom
Corrected total energy
-58.5603
eV
Raw total energy
-58.5603
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0013
eV
DOS at Fermi level
11.1499
Total magnetisation
0.4824
μB

Additional Information

Prototype ID

AB5C5_0_spg12

Decomposition

Pm5Te6 Pm3Pd5 PmTe

Computed at

2022-04-09 15:43:52.723542

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: agm003673591).

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 agm003673591
data_agm003673591
_cell_length_a     6.30414
_cell_length_b     7.68445
_cell_length_c     8.80365
_cell_angle_alpha  107.12846
_cell_angle_beta   90.00000
_cell_angle_gamma  114.21664
_cell_volume       368.11352
_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 0.84400 0.68799 0.15796 1.00000
  Pm2 Pm 0.84209 0.68418 0.67768 1.00000
  Pm3 Pm 0.50000 0.00000 0.00000 1.00000
  Pm4 Pm 0.15791 0.31582 0.32232 1.00000
  Pm5 Pm 0.15600 0.31201 0.84204 1.00000
  Te1 Te 0.67635 0.35271 0.33380 1.00000
  Te2 Te 0.66379 0.32758 0.82540 1.00000
  Te3 Te 0.00000 0.00000 0.50000 1.00000
  Te4 Te 0.33621 0.67242 0.17460 1.00000
  Te5 Te 0.32365 0.64729 0.66620 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
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