Navigation

HEAS Data Platform · Materials Science Database

Tm3OsPb

Alexandria ALEX

Alex-ID: agm005803124 · Space group: Fmmm (#69)

Basic Information

Formula
Tm3OsPb
Alex-ID
agm005803124
Elements
3
Sites
10
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
259.01
ų
Cell a
5.8049
Å
Cell b
5.8049
Å
Cell c
8.9057
Å
α angle
101.74
°
β angle
101.74
°
γ angle
112.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm3OsPb
Tm
6.00 · 60.0%
Os
2.00 · 20.0%
Pb
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0747
eV/atom
Formation energy
-0.3636
eV/atom
Corrected total energy
-60.3412
eV
Raw total energy
-60.3412
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0079
eV
DOS at Fermi level
6.5386
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_3515_spg2

Decomposition

Tm5Os2 Tm5OsPb2 TmOs2

Computed at

2023-07-06 03:14:21.360229

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: agm005803124).

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 agm005803124
data_agm005803124
_cell_length_a     5.80494
_cell_length_b     5.80494
_cell_length_c     8.90573
_cell_angle_alpha  101.74128
_cell_angle_beta   101.73736
_cell_angle_gamma  112.06884
_cell_volume       259.01464
_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
  Tm1 Tm 0.29808 0.79809 0.09617 1.00000
  Tm2 Tm 0.70192 0.20191 0.90383 1.00000
  Tm3 Tm 0.06888 0.19382 0.26270 1.00000
  Tm4 Tm 0.93112 0.80618 0.73730 1.00000
  Tm5 Tm 0.69379 0.56894 0.26273 1.00000
  Tm6 Tm 0.30621 0.43106 0.73727 1.00000
  Os1 Os 0.25001 0.25001 1.00000 1.00000
  Os2 Os 0.74999 0.74999 0.00000 1.00000
  Pb1 Pb 0.72327 0.22327 0.50000 1.00000
  Pb2 Pb 0.27673 0.77673 0.50000 1.00000
Get direct link