Navigation

HEAS Data Platform · Materials Science Database

Tb4IrOs

Alexandria ALEX

Alex-ID: agm003754635 · Space group: C2/c (#15)

Basic Information

Formula
Tb4IrOs
Alex-ID
agm003754635
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
303.56
ų
Cell a
6.1961
Å
Cell b
7.6223
Å
Cell c
7.9189
Å
α angle
114.66
°
β angle
108.21
°
γ angle
99.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb4IrOs
Tb
8.00 · 66.7%
Ir
2.00 · 16.7%
Os
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0317
eV/atom
Formation energy
-0.4565
eV/atom
Corrected total energy
-82.7184
eV
Raw total energy
-82.7184
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0278
eV
DOS at Fermi level
9.1022
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_1356_spg15

Decomposition

Tb5Os2 Tb5Ir3 TbOs2

Computed at

2022-04-19 05:36:15.692613

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: agm003754635).

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 agm003754635
data_agm003754635
_cell_length_a     6.19614
_cell_length_b     7.62228
_cell_length_c     7.91887
_cell_angle_alpha  114.66154
_cell_angle_beta   108.20849
_cell_angle_gamma  99.41766
_cell_volume       303.56362
_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 0.01014 0.24750 0.87540 1.00000
  Tb2 Tb 0.78695 0.68908 0.64299 1.00000
  Tb3 Tb 0.36526 0.62790 0.87540 1.00000
  Tb4 Tb 0.35604 0.95391 0.64299 1.00000
  Tb5 Tb 0.64396 0.04609 0.35701 1.00000
  Tb6 Tb 0.63474 0.37210 0.12460 1.00000
  Tb7 Tb 0.21305 0.31092 0.35701 1.00000
  Tb8 Tb 0.98986 0.75250 0.12460 1.00000
  Ir1 Ir 0.24989 0.99989 0.99977 1.00000
  Ir2 Ir 0.75011 0.00011 0.00023 1.00000
  Os1 Os 0.38538 0.63538 0.27075 1.00000
  Os2 Os 0.61462 0.36462 0.72925 1.00000
Get direct link