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Tb2Ge2Ir

Alexandria ALEX

Alex-ID: agm002277366 · Space group: C2/m (#12)

Basic Information

Formula
Tb2Ge2Ir
Alex-ID
agm002277366
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
211.21
ų
Cell a
4.3140
Å
Cell b
5.7179
Å
Cell c
9.5129
Å
α angle
81.75
°
β angle
76.92
°
γ angle
67.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Ge2Ir
Ge
4.00 · 40.0%
Ir
2.00 · 20.0%
Tb
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.9186
eV/atom
Corrected total energy
-63.9064
eV
Raw total energy
-63.9064
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0324
eV
DOS at Fermi level
4.5009
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_33_spg12

Decomposition

Tb2Ge2Ir

Computed at

2018-10-10 07:41:46

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: agm002277366).

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 agm002277366
data_agm002277366
_cell_length_a     4.31402
_cell_length_b     5.71791
_cell_length_c     9.51293
_cell_angle_alpha  81.74946
_cell_angle_beta   76.92236
_cell_angle_gamma  67.81447
_cell_volume       211.21022
_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
  Ge1 Ge 0.35137 0.74320 0.55311 1.00000
  Ge2 Ge 0.48079 0.15445 0.88415 1.00000
  Ge3 Ge 0.64863 0.25681 0.44689 1.00000
  Ge4 Ge 0.51921 0.84554 0.11585 1.00000
  Ir1 Ir 0.72801 0.87833 0.66459 1.00000
  Ir2 Ir 0.27199 0.12167 0.33541 1.00000
  Tb1 Tb 0.99151 0.68663 0.32991 1.00000
  Tb2 Tb 0.19041 0.73787 0.88147 1.00000
  Tb3 Tb 0.00849 0.31337 0.67009 1.00000
  Tb4 Tb 0.80959 0.26213 0.11853 1.00000
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