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Pa4Te3Ir

Alexandria ALEX

Alex-ID: agm006080141 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
Pa4Te3Ir
Alex-ID
agm006080141
Elements
3
Sites
8
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
223.81
ų
Cell a
4.1310
Å
Cell b
7.5436
Å
Cell c
7.5436
Å
α angle
107.82
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa4Te3Ir
Pa
4.00 · 50.0%
Te
3.00 · 37.5%
Ir
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0341
eV/atom
Formation energy
-0.6873
eV/atom
Corrected total energy
-61.7794
eV
Raw total energy
-61.7794
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0013
eV
DOS at Fermi level
16.5398
Total magnetisation
1.8949
μB

Additional Information

Prototype ID

AB3C4_12_spg65

Decomposition

Pa2TeIr PaTe2 Pa7Te

Computed at

2023-10-07 03:07:30.508813

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: agm006080141).

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 agm006080141
data_agm006080141
_cell_length_a     4.13103
_cell_length_b     7.54364
_cell_length_c     7.54364
_cell_angle_alpha  107.81716
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       223.80749
_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
  Pa1 Pa 0.00000 0.21235 0.21235 1.00000
  Pa2 Pa 0.50000 0.76711 0.23289 1.00000
  Pa3 Pa 0.00000 0.78765 0.78765 1.00000
  Pa4 Pa 0.50000 0.23289 0.76711 1.00000
  Te1 Te 0.00000 0.00000 0.50000 1.00000
  Te2 Te 0.50000 0.50000 0.50000 1.00000
  Te3 Te 0.00000 0.50000 0.00000 1.00000
  Ir1 Ir 0.50000 0.00000 0.00000 1.00000
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