Tb3Si6(NiIr2)2

Alexandria ALEX

Alex-ID: agm009516319 · Space group: P4mm (#99)

Alexandria Database API

Basic Information

Formula

Tb3Si6(NiIr2)2

Alex-ID

agm009516319

Elements

Sites

Space group

P4mm (#99)

Crystal system

tetragonal

Volume

485.08

Å³

Cell a

4.0760

Cell b

4.0760

Cell c

29.1984

α angle

90.00

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Tb3Si6(NiIr2)2

6.00 · 20.0%

12.00 · 40.0%

4.00 · 13.3%

8.00 · 26.7%

Energy & Stability

Energy above hull

0.0028

eV/atom

Formation energy

-1.0060

eV/atom

Corrected total energy

-217.0722

Raw total energy

-217.0722

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0073

DOS at Fermi level

11.2382

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

A2B3C4D6_1_spg99

Decomposition

Tb(SiNi)2 Tb(SiIr)2

Computed at

2024-10-16 09:49:56.323221

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: agm009516319).

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 agm009516319
data_agm009516319
_cell_length_a     4.07595
_cell_length_b     4.07595
_cell_length_c     29.19837
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       485.08432
_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 0.50000 0.08739 1.00000
  Tb2 Tb 0.50000 0.50000 0.41630 1.00000
  Tb3 Tb 0.50000 0.50000 0.75240 1.00000
  Tb4 Tb 0.00000 0.00000 0.24396 1.00000
  Tb5 Tb 0.00000 0.00000 0.57931 1.00000
  Tb6 Tb 0.00000 0.00000 0.91557 1.00000
  Si1 Si 0.50000 0.00000 0.16580 1.00000
  Si2 Si 0.50000 0.00000 0.50221 1.00000
  Si3 Si 0.50000 0.00000 0.83841 1.00000
  Si4 Si 0.00000 0.50000 0.16580 1.00000
  Si5 Si 0.00000 0.50000 0.50221 1.00000
  Si6 Si 0.00000 0.50000 0.83841 1.00000
  Si7 Si 0.50000 0.50000 0.28440 1.00000
  Si8 Si 0.50000 0.50000 0.62068 1.00000
  Si9 Si 0.50000 0.50000 0.95681 1.00000
  Si10 Si 0.00000 0.00000 0.04735 1.00000
  Si11 Si 0.00000 0.00000 0.37474 1.00000
  Si12 Si 0.00000 0.00000 0.71092 1.00000
  Ni1 Ni 0.50000 0.50000 0.20559 1.00000
  Ni2 Ni 0.50000 0.50000 0.54188 1.00000
  Ni3 Ni 0.50000 0.50000 0.87778 1.00000
  Ni4 Ni 0.00000 0.00000 0.12635 1.00000
  Ir1 Ir 0.00000 0.00000 0.45701 1.00000
  Ir2 Ir 0.00000 0.00000 0.79313 1.00000
  Ir3 Ir 0.50000 0.00000 0.00203 1.00000
  Ir4 Ir 0.50000 0.00000 0.32977 1.00000
  Ir5 Ir 0.50000 0.00000 0.66598 1.00000
  Ir6 Ir 0.00000 0.50000 0.00203 1.00000
  Ir7 Ir 0.00000 0.50000 0.32977 1.00000
  Ir8 Ir 0.00000 0.50000 0.66598 1.00000

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