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Pm8Te2Ir3

Alexandria ALEX

Alex-ID: agm005641483 · Space group: Cmmm (#65)

Basic Information

Formula
Pm8Te2Ir3
Alex-ID
agm005641483
Elements
3
Sites
13
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
380.98
ų
Cell a
4.9270
Å
Cell b
9.9511
Å
Cell c
9.2265
Å
α angle
122.63
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm8Te2Ir3
Pm
8.00 · 61.5%
Te
2.00 · 15.4%
Ir
3.00 · 23.1%

Energy & Stability

Energy above hull
0.1561
eV/atom
Formation energy
-0.7031
eV/atom
Corrected total energy
-80.0121
eV
Raw total energy
-80.0121
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.6009
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C8_146_spg65

Decomposition

Pm6Te5Ir Pm5Ir2 Pm5Ir3

Computed at

2023-06-18 18:58:15.000880

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: agm005641483).

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 agm005641483
data_agm005641483
_cell_length_a     4.92700
_cell_length_b     9.95107
_cell_length_c     9.22652
_cell_angle_alpha  122.62726
_cell_angle_beta   89.99994
_cell_angle_gamma  90.00000
_cell_volume       380.98142
_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 0.00000 0.60741 0.21463 1.00000
  Pm2 Pm 1.00000 0.39259 0.78537 1.00000
  Pm3 Pm 1.00000 0.11313 0.22638 1.00000
  Pm4 Pm 0.00000 0.88687 0.77362 1.00000
  Pm5 Pm 0.50000 0.64371 0.77890 1.00000
  Pm6 Pm 0.50000 0.13496 0.77849 1.00000
  Pm7 Pm 0.50000 0.86504 0.22151 1.00000
  Pm8 Pm 0.50000 0.35629 0.22110 1.00000
  Te1 Te 0.50000 0.25584 0.51158 1.00000
  Te2 Te 0.50000 0.74416 0.48842 1.00000
  Ir1 Ir 0.50000 0.00000 0.00000 1.00000
  Ir2 Ir 1.00000 0.24891 0.99985 1.00000
  Ir3 Ir 0.00000 0.75109 0.00015 1.00000
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