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TeP2Ir

Alexandria ALEX

Alex-ID: agm004282949 · Space group: Pm (#6)

Basic Information

Formula
TeP2Ir
Alex-ID
agm004282949
Elements
3
Sites
4
Space group
Pm (#6)
Crystal system
monoclinic
Volume
84.54
ų
Cell a
3.8801
Å
Cell b
4.1635
Å
Cell c
5.2570
Å
α angle
84.54
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TeP2Ir
Ir
1.00 · 25.0%
P
2.00 · 50.0%
Te
1.00 · 25.0%

Energy & Stability

Energy above hull
0.5516
eV/atom
Formation energy
0.0153
eV/atom
Corrected total energy
-22.7613
eV
Raw total energy
-22.7613
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.5535
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_8601_spg6

Decomposition

P2Ir Te

Computed at

2023-03-16 04:21:19.678052

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: agm004282949).

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 agm004282949
data_agm004282949
_cell_length_a     3.88010
_cell_length_b     4.16349
_cell_length_c     5.25703
_cell_angle_alpha  84.53513
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       84.54013
_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
  Ir1 Ir 0.50000 0.75241 0.84054 1.00000
  P1 P 0.00000 0.91367 0.07589 1.00000
  P2 P 0.50000 0.24231 0.05867 1.00000
  Te1 Te 0.00000 0.59161 0.52489 1.00000
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