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Er5Te2Ir

Alexandria ALEX

Alex-ID: agm006002185 · Space group: Pbam (#55)

Alexandria Database API

Basic Information

Formula
Er5Te2Ir
Alex-ID
agm006002185
Elements
3
Sites
16
Space group
Pbam (#55)
Crystal system
orthorhombic
Volume
434.09
ų
Cell a
4.1045
Å
Cell b
8.0999
Å
Cell c
13.0568
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er5Te2Ir
Er
10.00 · 62.5%
Te
4.00 · 25.0%
Ir
2.00 · 12.5%

Energy & Stability

Energy above hull
0.0676
eV/atom
Formation energy
-0.8847
eV/atom
Corrected total energy
-90.0723
eV
Raw total energy
-90.0723
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0162
eV
DOS at Fermi level
14.9150
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_1092_spg55

Decomposition

Er3Te ErTe Er7(TeIr)2

Computed at

2023-09-05 14:07:41

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: agm006002185).

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 agm006002185
data_agm006002185
_cell_length_a     4.10453
_cell_length_b     8.09987
_cell_length_c     13.05684
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       434.08953
_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
  Er1 Er 0.00000 0.00000 0.50000 1.00000
  Er2 Er 0.00000 0.50000 0.00000 1.00000
  Er3 Er 0.00000 0.83652 0.18415 1.00000
  Er4 Er 0.00000 0.16348 0.81585 1.00000
  Er5 Er 0.00000 0.66348 0.68415 1.00000
  Er6 Er 0.00000 0.33652 0.31585 1.00000
  Er7 Er 0.50000 0.66930 0.41528 1.00000
  Er8 Er 0.50000 0.33070 0.58472 1.00000
  Er9 Er 0.50000 0.83070 0.91528 1.00000
  Er10 Er 0.50000 0.16930 0.08472 1.00000
  Te1 Te 0.50000 0.53975 0.17811 1.00000
  Te2 Te 0.50000 0.46025 0.82189 1.00000
  Te3 Te 0.50000 0.96025 0.67811 1.00000
  Te4 Te 0.50000 0.03975 0.32189 1.00000
  Ir1 Ir 0.00000 0.50000 0.50000 1.00000
  Ir2 Ir 0.00000 0.00000 0.00000 1.00000
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