Navigation

HEAS Data Platform · Materials Science Database

Tb6Mg23Os

Alexandria ALEX

Alex-ID: agm024352431 · Space group: Fm-3m (#225)

Alexandria Database API

Basic Information

Formula
Tb6Mg23Os
Alex-ID
agm024352431
Elements
3
Sites
30
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
737.72
ų
Cell a
10.1423
Å
Cell b
10.1423
Å
Cell c
10.1423
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb6Mg23Os
Tb
6.00 · 20.0%
Mg
23.00 · 76.7%
Os
1.00 · 3.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.0874
eV/atom
Corrected total energy
-78.3207
eV
Raw total energy
-78.3207
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
26.4726
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB6C23_1_spg139

Decomposition

Tb6Mg23Os

Computed at

2025-02-07 09:12:50

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: agm024352431).

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 agm024352431
data_agm024352431
_cell_length_a     10.14228
_cell_length_b     10.14228
_cell_length_c     10.14228
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       737.72100
_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 0.30677 0.69323 0.69323 1.00000
  Tb2 Tb 0.69323 0.30677 0.30677 1.00000
  Tb3 Tb 0.30677 0.69323 0.30677 1.00000
  Tb4 Tb 0.69323 0.30677 0.69323 1.00000
  Tb5 Tb 0.69323 0.69323 0.30677 1.00000
  Tb6 Tb 0.30677 0.30677 0.69323 1.00000
  Mg1 Mg 0.12010 0.63971 0.12010 1.00000
  Mg2 Mg 0.87990 0.36029 0.87990 1.00000
  Mg3 Mg 0.63971 0.12010 0.12010 1.00000
  Mg4 Mg 0.12010 0.12010 0.12010 1.00000
  Mg5 Mg 0.36029 0.87990 0.87990 1.00000
  Mg6 Mg 0.87990 0.87990 0.87990 1.00000
  Mg7 Mg 0.12010 0.12010 0.63971 1.00000
  Mg8 Mg 0.87990 0.87990 0.36029 1.00000
  Mg9 Mg 0.00000 0.50000 0.50000 1.00000
  Mg10 Mg 0.50000 0.00000 0.00000 1.00000
  Mg11 Mg 0.00000 0.50000 0.00000 1.00000
  Mg12 Mg 0.50000 0.00000 0.50000 1.00000
  Mg13 Mg 0.50000 0.50000 0.00000 1.00000
  Mg14 Mg 0.00000 0.00000 0.50000 1.00000
  Mg15 Mg 0.33082 0.00754 0.33082 1.00000
  Mg16 Mg 0.66918 0.99246 0.66918 1.00000
  Mg17 Mg 0.00754 0.33082 0.33082 1.00000
  Mg18 Mg 0.33082 0.33082 0.33082 1.00000
  Mg19 Mg 0.99246 0.66918 0.66918 1.00000
  Mg20 Mg 0.66918 0.66918 0.66918 1.00000
  Mg21 Mg 0.33082 0.33082 0.00754 1.00000
  Mg22 Mg 0.66918 0.66918 0.99246 1.00000
  Mg23 Mg 0.00000 0.00000 0.00000 1.00000
  Os1 Os 0.50000 0.50000 0.50000 1.00000
Get direct link