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TbEr2Ir3

Alexandria ALEX

Alex-ID: agm040211145 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
TbEr2Ir3
Alex-ID
agm040211145
Elements
3
Sites
24
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
476.34
ų
Cell a
15.1182
Å
Cell b
15.1182
Å
Cell c
4.9217
Å
α angle
90.00
°
β angle
90.00
°
γ angle
154.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbEr2Ir3
Tb
4.00 · 16.7%
Er
8.00 · 33.3%
Ir
12.00 · 50.0%

Energy & Stability

Energy above hull
0.0253
eV/atom
Formation energy
-0.8368
eV/atom
Corrected total energy
-181.4479
eV
Raw total energy
-181.4478
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0105
eV
DOS at Fermi level
8.3919
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_2475_spg14

Decomposition

TbEr2Ir3

Computed at

2025-04-15 10:28:12

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: agm040211145).

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 agm040211145
data_agm040211145
_cell_length_a     15.11816
_cell_length_b     15.11816
_cell_length_c     4.92173
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  154.94717
_cell_volume       476.34462
_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 0.54182 0.45818 0.75000 1.00000
  Tb2 Tb 0.45818 0.54182 0.25000 1.00000
  Tb3 Tb 0.29161 0.70839 0.25000 1.00000
  Tb4 Tb 0.70839 0.29161 0.75000 1.00000
  Er1 Er 0.12496 0.87504 0.25000 1.00000
  Er2 Er 0.04170 0.95830 0.75000 1.00000
  Er3 Er 0.95830 0.04170 0.25000 1.00000
  Er4 Er 0.87504 0.12496 0.75000 1.00000
  Er5 Er 0.37497 0.62503 0.75000 1.00000
  Er6 Er 0.79187 0.20813 0.25000 1.00000
  Er7 Er 0.20813 0.79187 0.75000 1.00000
  Er8 Er 0.62503 0.37497 0.25000 1.00000
  Ir1 Ir 0.79512 0.71091 0.25000 1.00000
  Ir2 Ir 0.28909 0.20488 0.25000 1.00000
  Ir3 Ir 0.20488 0.28909 0.75000 1.00000
  Ir4 Ir 0.71091 0.79512 0.75000 1.00000
  Ir5 Ir 0.62695 0.87702 0.25000 1.00000
  Ir6 Ir 0.12298 0.37305 0.25000 1.00000
  Ir7 Ir 0.54327 0.95892 0.75000 1.00000
  Ir8 Ir 0.04108 0.45673 0.75000 1.00000
  Ir9 Ir 0.45673 0.04108 0.25000 1.00000
  Ir10 Ir 0.95892 0.54327 0.25000 1.00000
  Ir11 Ir 0.37305 0.12298 0.75000 1.00000
  Ir12 Ir 0.87702 0.62695 0.75000 1.00000
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