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HEAS Data Platform · Materials Science Database

Tb6Pm2Os

Alexandria ALEX

Alex-ID: agm097659072 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Tb6Pm2Os
Alex-ID
agm097659072
Elements
3
Sites
9
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
295.84
ų
Cell a
5.4138
Å
Cell b
5.4138
Å
Cell c
10.0937
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb6Pm2Os
Tb
6.00 · 66.7%
Pm
2.00 · 22.2%
Os
1.00 · 11.1%

Energy & Stability

Energy above hull
0.1314
eV/atom
Formation energy
0.0231
eV/atom
Corrected total energy
-48.3173
eV
Raw total energy
-48.3173
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0141
eV
DOS at Fermi level
11.9679
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

AB2C6_93_spg123

Decomposition

Tb3Os Tb5Pm3 Pm

Computed at

2025-04-07 05:14:06

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: agm097659072).

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 agm097659072
data_agm097659072
_cell_length_a     5.41381
_cell_length_b     5.41381
_cell_length_c     10.09365
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       295.83830
_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 0.73016 1.00000
  Tb2 Tb 0.50000 0.50000 0.26984 1.00000
  Tb3 Tb 0.00000 0.50000 0.00000 1.00000
  Tb4 Tb 0.00000 0.50000 0.50000 1.00000
  Tb5 Tb 0.50000 0.00000 0.00000 1.00000
  Tb6 Tb 0.50000 0.00000 0.50000 1.00000
  Pm1 Pm 0.00000 0.00000 0.74299 1.00000
  Pm2 Pm 0.00000 0.00000 0.25701 1.00000
  Os1 Os 0.50000 0.50000 0.00000 1.00000
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