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Tb4InOs

Alexandria ALEX

Alex-ID: agm003746367 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
Tb4InOs
Alex-ID
agm003746367
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
339.87
ų
Cell a
6.1430
Å
Cell b
9.0203
Å
Cell c
7.9478
Å
α angle
114.98
°
β angle
99.98
°
γ angle
112.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb4InOs
Tb
8.00 · 66.7%
In
2.00 · 16.7%
Os
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0080
eV/atom
Formation energy
-0.3218
eV/atom
Corrected total energy
-68.9189
eV
Raw total energy
-68.9189
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0181
eV
DOS at Fermi level
11.9749
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_1160_spg15

Decomposition

Tb4InOs

Computed at

2022-04-18 14:35:15.605443

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: agm003746367).

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 agm003746367
data_agm003746367
_cell_length_a     6.14299
_cell_length_b     9.02034
_cell_length_c     7.94782
_cell_angle_alpha  114.97963
_cell_angle_beta   99.97862
_cell_angle_gamma  112.06514
_cell_volume       339.86514
_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 0.08709 0.20284 0.85133 1.00000
  Tb2 Tb 0.77248 0.72249 0.66312 1.00000
  Tb3 Tb 0.26425 0.64849 0.85133 1.00000
  Tb4 Tb 0.39064 0.94063 0.66312 1.00000
  Tb5 Tb 0.60936 0.05937 0.33688 1.00000
  Tb6 Tb 0.73575 0.35151 0.14867 1.00000
  Tb7 Tb 0.22752 0.27751 0.33688 1.00000
  Tb8 Tb 0.91291 0.79716 0.14867 1.00000
  In1 In 0.37464 0.62464 0.24928 1.00000
  In2 In 0.62536 0.37536 0.75072 1.00000
  Os1 Os 0.24961 0.99961 0.99923 1.00000
  Os2 Os 0.75039 0.00039 0.00077 1.00000
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