Tb(GeIr)4

Alexandria ALEX

Alex-ID: agm003591237 · Space group: I4/m (#87)

Alexandria Database API

Basic Information

Formula

Tb(GeIr)4

Alex-ID

agm003591237

Elements

Sites

Space group

I4/m (#87)

Crystal system

tetragonal

Volume

311.72

Å³

Cell a

4.1486

Cell b

8.6683

Cell c

8.6683

α angle

90.00

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Tb(GeIr)4

2.00 · 11.1%

8.00 · 44.4%

Energy & Stability

Energy above hull

0.2578

eV/atom

Formation energy

-0.3241

eV/atom

Corrected total energy

-122.9260

Raw total energy

-122.9260

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0000

DOS at Fermi level

7.6964

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB4C4_104_spg87

Decomposition

Tb4Ge9Ir13 Tb4Ge6Ir7 Ge5Ir4

Computed at

2022-04-04 20:25:45.234140

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: agm003591237).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm003591237
data_agm003591237
_cell_length_a     4.14857
_cell_length_b     8.66829
_cell_length_c     8.66829
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       311.72100
_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
  Tb2 Tb 0.50000 0.50000 0.50000 1.00000
  Ge1 Ge 0.49996 0.86084 0.22118 1.00000
  Ge2 Ge 0.49996 0.13916 0.77882 1.00000
  Ge3 Ge 0.99996 0.72118 0.63915 1.00000
  Ge4 Ge 0.00004 0.36085 0.72118 1.00000
  Ge5 Ge 0.00004 0.63915 0.27882 1.00000
  Ge6 Ge 0.50004 0.22118 0.13916 1.00000
  Ge7 Ge 0.50004 0.77882 0.86084 1.00000
  Ge8 Ge 0.99996 0.27882 0.36085 1.00000
  Ir1 Ir 0.50004 0.43142 0.86289 1.00000
  Ir2 Ir 0.00004 0.63711 0.93142 1.00000
  Ir3 Ir 0.50004 0.56858 0.13711 1.00000
  Ir4 Ir 0.99996 0.06858 0.63711 1.00000
  Ir5 Ir 0.49996 0.86289 0.56858 1.00000
  Ir6 Ir 0.99996 0.93142 0.36289 1.00000
  Ir7 Ir 0.00004 0.36289 0.06858 1.00000
  Ir8 Ir 0.49996 0.13711 0.43142 1.00000

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