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TbEr3Ir4

Alexandria ALEX

Alex-ID: agm017221483 · Space group: I4/mmm (#139)

Basic Information

Formula
TbEr3Ir4
Alex-ID
agm017221483
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
158.43
ų
Cell a
7.5363
Å
Cell b
7.5363
Å
Cell c
7.5363
Å
α angle
142.38
°
β angle
142.38
°
γ angle
54.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbEr3Ir4
Tb
1.00 · 12.5%
Er
3.00 · 37.5%
Ir
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0104
eV/atom
Formation energy
-0.8549
eV/atom
Corrected total energy
-60.6044
eV
Raw total energy
-60.6044
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0126
eV
DOS at Fermi level
4.3340
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB3C4_304_spg12

Decomposition

TbEr5Ir6 TbEr2Ir3

Computed at

2024-10-26 06:13:36.372972

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: agm017221483).

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 agm017221483
data_agm017221483
_cell_length_a     7.53629
_cell_length_b     7.53629
_cell_length_c     7.53629
_cell_angle_alpha  142.37774
_cell_angle_beta   142.37774
_cell_angle_gamma  54.26020
_cell_volume       158.42835
_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 0.00000 0.00000 0.00000 1.00000
  Er1 Er 0.50000 0.50000 0.00000 1.00000
  Er2 Er 0.25034 0.25034 0.00000 1.00000
  Er3 Er 0.74966 0.74966 0.00000 1.00000
  Ir1 Ir 0.87388 0.37388 0.50000 1.00000
  Ir2 Ir 0.12612 0.62612 0.50000 1.00000
  Ir3 Ir 0.62612 0.12612 0.50000 1.00000
  Ir4 Ir 0.37388 0.87388 0.50000 1.00000
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