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Tb2ErIr

Alexandria ALEX

Alex-ID: agm005708705 · Space group: Pnma (#62)

Alexandria Database API

Basic Information

Formula
Tb2ErIr
Alex-ID
agm005708705
Elements
3
Sites
16
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
429.56
ų
Cell a
6.3633
Å
Cell b
7.2115
Å
Cell c
9.3608
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2ErIr
Tb
8.00 · 50.0%
Er
4.00 · 25.0%
Ir
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0044
eV/atom
Formation energy
-0.5760
eV/atom
Corrected total energy
-99.9698
eV
Raw total energy
-99.9698
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0268
eV
DOS at Fermi level
16.9431
Total magnetisation
0.0034
μB

Additional Information

Prototype ID

ABC2_6950_spg62

Decomposition

Tb3Ir Er5Ir2 Tb

Computed at

2023-07-13 15:40:33.723809

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: agm005708705).

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 agm005708705
data_agm005708705
_cell_length_a     6.36325
_cell_length_b     7.21152
_cell_length_c     9.36083
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       429.55638
_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
  Tb1 Tb 0.17485 0.67812 0.06297 1.00000
  Tb2 Tb 0.32515 0.17812 0.43703 1.00000
  Tb3 Tb 0.82515 0.32188 0.56297 1.00000
  Tb4 Tb 0.67485 0.82188 0.93703 1.00000
  Tb5 Tb 0.82515 0.32188 0.93703 1.00000
  Tb6 Tb 0.67485 0.82188 0.56297 1.00000
  Tb7 Tb 0.17485 0.67812 0.43703 1.00000
  Tb8 Tb 0.32515 0.17812 0.06297 1.00000
  Er1 Er 0.63453 0.53524 0.25000 1.00000
  Er2 Er 0.86547 0.03524 0.25000 1.00000
  Er3 Er 0.36547 0.46476 0.75000 1.00000
  Er4 Er 0.13453 0.96476 0.75000 1.00000
  Ir1 Ir 0.04388 0.38350 0.25000 1.00000
  Ir2 Ir 0.45612 0.88350 0.25000 1.00000
  Ir3 Ir 0.95612 0.61650 0.75000 1.00000
  Ir4 Ir 0.54388 0.11650 0.75000 1.00000
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