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Tb2Mg3Os2

Alexandria ALEX

Alex-ID: agm009734440 · Space group: C2/m (#12)

Basic Information

Formula
Tb2Mg3Os2
Alex-ID
agm009734440
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
155.78
ų
Cell a
5.5885
Å
Cell b
5.5885
Å
Cell c
6.9593
Å
α angle
80.34
°
β angle
80.34
°
γ angle
46.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Mg3Os2
Tb
2.00 · 28.6%
Mg
3.00 · 42.9%
Os
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0408
eV/atom
Formation energy
-0.1311
eV/atom
Corrected total energy
-37.4260
eV
Raw total energy
-37.4260
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0056
eV
DOS at Fermi level
4.4198
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_195_spg12

Decomposition

Tb6Mg23Os Tb5Os2 TbOs2

Computed at

2024-03-29 02:41:19

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: agm009734440).

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 agm009734440
data_agm009734440
_cell_length_a     5.58850
_cell_length_b     5.58850
_cell_length_c     6.95934
_cell_angle_alpha  80.34179
_cell_angle_beta   80.34179
_cell_angle_gamma  46.80518
_cell_volume       155.78427
_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 0.62816 0.62816 0.62767 1.00000
  Tb2 Tb 0.37184 0.37184 0.37233 1.00000
  Mg1 Mg 0.31484 0.31484 0.86386 1.00000
  Mg2 Mg 0.00000 0.00000 0.00000 1.00000
  Mg3 Mg 0.68516 0.68516 0.13614 1.00000
  Os1 Os 0.08172 0.08172 0.35076 1.00000
  Os2 Os 0.91828 0.91828 0.64924 1.00000
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