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Tb2CoSi4Ir3

Alexandria ALEX

Alex-ID: agm034214508 · Space group: P4mm (#99)

Basic Information

Formula
Tb2CoSi4Ir3
Alex-ID
agm034214508
Elements
4
Sites
10
Space group
P4mm (#99)
Crystal system
tetragonal
Volume
162.62
ų
Cell a
4.0937
Å
Cell b
4.0937
Å
Cell c
9.7035
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2CoSi4Ir3
Tb
2.00 · 20.0%
Co
1.00 · 10.0%
Si
4.00 · 40.0%
Ir
3.00 · 30.0%

Energy & Stability

Energy above hull
0.0253
eV/atom
Formation energy
-0.9926
eV/atom
Corrected total energy
-74.5890
eV
Raw total energy
-74.5890
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0343
eV
DOS at Fermi level
4.1111
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D4_122_spg99

Decomposition

Tb(SiIr)2 Tb(CoSi)2

Computed at

2024-11-08 23:53:51.505989

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: agm034214508).

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 agm034214508
data_agm034214508
_cell_length_a     4.09372
_cell_length_b     4.09372
_cell_length_c     9.70346
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       162.61588
_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 0.25473 1.00000
  Tb2 Tb 0.00000 0.00000 0.74071 1.00000
  Co1 Co 0.50000 0.50000 0.62360 1.00000
  Si1 Si 0.50000 0.50000 0.85658 1.00000
  Si2 Si 0.00000 0.00000 0.12902 1.00000
  Si3 Si 0.50000 0.00000 0.51387 1.00000
  Si4 Si 0.00000 0.50000 0.51387 1.00000
  Ir1 Ir 0.00000 0.00000 0.37516 1.00000
  Ir2 Ir 0.50000 0.00000 0.99623 1.00000
  Ir3 Ir 0.00000 0.50000 0.99623 1.00000
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