Navigation

HEAS Data Platform · Materials Science Database

Pm5Te5Ir

Alexandria ALEX

Alex-ID: agm003673544 · Space group: C2/m (#12)

Basic Information

Formula
Pm5Te5Ir
Alex-ID
agm003673544
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
368.45
ų
Cell a
6.3071
Å
Cell b
7.7281
Å
Cell c
8.7610
Å
α angle
107.36
°
β angle
90.00
°
γ angle
114.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm5Te5Ir
Pm
5.00 · 45.5%
Te
5.00 · 45.5%
Ir
1.00 · 9.1%

Energy & Stability

Energy above hull
0.0894
eV/atom
Formation energy
-1.2674
eV/atom
Corrected total energy
-62.2640
eV
Raw total energy
-62.2640
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0168
eV
DOS at Fermi level
7.9683
Total magnetisation
0.0033
μB

Additional Information

Prototype ID

AB5C5_0_spg12

Decomposition

Pm6Te5Ir Pm5Te6 PmIr2

Computed at

2022-04-09 18:14:54.599682

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: agm003673544).

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 agm003673544
data_agm003673544
_cell_length_a     6.30709
_cell_length_b     7.72806
_cell_length_c     8.76098
_cell_angle_alpha  107.35931
_cell_angle_beta   90.00000
_cell_angle_gamma  114.08329
_cell_volume       368.44579
_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 0.85101 0.70203 0.15107 1.00000
  Pm2 Pm 0.85014 0.70028 0.69274 1.00000
  Pm3 Pm 0.50000 0.00000 0.00000 1.00000
  Pm4 Pm 0.14986 0.29972 0.30726 1.00000
  Pm5 Pm 0.14899 0.29797 0.84893 1.00000
  Te1 Te 0.68185 0.36370 0.33322 1.00000
  Te2 Te 0.66520 0.33040 0.82476 1.00000
  Te3 Te 0.00000 0.00000 0.50000 1.00000
  Te4 Te 0.33480 0.66960 0.17524 1.00000
  Te5 Te 0.31815 0.63630 0.66678 1.00000
  Ir1 Ir 0.00000 0.00000 0.00000 1.00000
Get direct link