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Tb2GePIr6

Alexandria ALEX

Alex-ID: agm004933751 · Space group: Pmmn (#59)

Alexandria Database API

Basic Information

Formula
Tb2GePIr6
Alex-ID
agm004933751
Elements
4
Sites
20
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
373.96
ų
Cell a
5.4448
Å
Cell b
7.9455
Å
Cell c
8.6443
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2GePIr6
Tb
4.00 · 20.0%
Ge
2.00 · 10.0%
P
2.00 · 10.0%
Ir
12.00 · 60.0%

Energy & Stability

Energy above hull
0.2313
eV/atom
Formation energy
-0.4895
eV/atom
Corrected total energy
-154.7058
eV
Raw total energy
-154.7058
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0101
eV
DOS at Fermi level
13.0832
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_519_spg59

Decomposition

Tb4Ge9Ir13 TbPIr3 TbIr2 Ir

Computed at

2022-08-01 13:12:08.194873

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: agm004933751).

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 agm004933751
data_agm004933751
_cell_length_a     5.44478
_cell_length_b     7.94546
_cell_length_c     8.64431
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       373.96420
_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 0.50000 0.71677 0.26811 1.00000
  Tb2 Tb 0.00000 0.28323 0.76811 1.00000
  Tb3 Tb 0.50000 0.71677 0.73189 1.00000
  Tb4 Tb 0.00000 0.28323 0.23189 1.00000
  Ge1 Ge 0.00000 0.73805 0.50000 1.00000
  Ge2 Ge 0.50000 0.26195 0.00000 1.00000
  P1 P 0.50000 0.25052 0.50000 1.00000
  P2 P 0.00000 0.74948 0.00000 1.00000
  Ir1 Ir 0.50000 0.09548 0.24837 1.00000
  Ir2 Ir 0.50000 0.09548 0.75163 1.00000
  Ir3 Ir 0.00000 0.90452 0.25163 1.00000
  Ir4 Ir 0.00000 0.90452 0.74837 1.00000
  Ir5 Ir 0.23968 0.02173 0.50000 1.00000
  Ir6 Ir 0.76032 0.02173 0.50000 1.00000
  Ir7 Ir 0.24010 0.47481 0.50000 1.00000
  Ir8 Ir 0.75990 0.47481 0.50000 1.00000
  Ir9 Ir 0.74010 0.52519 0.00000 1.00000
  Ir10 Ir 0.25990 0.52519 0.00000 1.00000
  Ir11 Ir 0.26032 0.97827 0.00000 1.00000
  Ir12 Ir 0.73968 0.97827 0.00000 1.00000
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