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Tb2Ge3Ir

Alexandria ALEX

Alex-ID: agm017098087 · Space group: Pmm2 (#25)

Basic Information

Formula
Tb2Ge3Ir
Alex-ID
agm017098087
Elements
3
Sites
6
Space group
Pmm2 (#25)
Crystal system
orthorhombic
Volume
125.58
ų
Cell a
3.9504
Å
Cell b
4.3853
Å
Cell c
7.2488
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Ge3Ir
Tb
2.00 · 33.3%
Ge
3.00 · 50.0%
Ir
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0987
eV/atom
Formation energy
-0.7301
eV/atom
Corrected total energy
-36.3583
eV
Raw total energy
-36.3583
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.5437
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_2023_spg38

Decomposition

TbGe2Ir TbGe

Computed at

2025-04-14 01:19:52

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: agm017098087).

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 agm017098087
data_agm017098087
_cell_length_a     3.95045
_cell_length_b     4.38531
_cell_length_c     7.24875
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       125.57697
_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 0.01330 1.00000
  Tb2 Tb 0.00000 0.50000 0.49515 1.00000
  Ge1 Ge 0.50000 0.50000 0.83171 1.00000
  Ge2 Ge 0.50000 0.50000 0.17345 1.00000
  Ge3 Ge 0.50000 0.00000 0.66099 1.00000
  Ir1 Ir 0.50000 0.00000 0.32537 1.00000
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