Navigation

HEAS Data Platform · Materials Science Database

Tm6HOsPb2

Alexandria ALEX

Alex-ID: agm007306362 · Space group: Fm-3m (#225)

Basic Information

Formula
Tm6HOsPb2
Alex-ID
agm007306362
Elements
4
Sites
10
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
258.60
ų
Cell a
7.1510
Å
Cell b
7.1510
Å
Cell c
7.1510
Å
α angle
60.01
°
β angle
60.01
°
γ angle
60.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm6HOsPb2
Tm
6.00 · 60.0%
H
1.00 · 10.0%
Os
1.00 · 10.0%
Pb
2.00 · 20.0%

Energy & Stability

Energy above hull
0.2208
eV/atom
Formation energy
-0.2745
eV/atom
Corrected total energy
-51.4603
eV
Raw total energy
-51.4603
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.3576
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_224_spg148

Decomposition

Tm5OsPb2 TmH2 Tm5Pb3 Tm3Os

Computed at

2024-03-06 05:03:06.342353

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: agm007306362).

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 agm007306362
data_agm007306362
_cell_length_a     7.15095
_cell_length_b     7.15095
_cell_length_c     7.15095
_cell_angle_alpha  60.00583
_cell_angle_beta   60.00583
_cell_angle_gamma  60.00583
_cell_volume       258.60319
_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 0.74210 0.74210 0.25789 1.00000
  Tm2 Tm 0.74211 0.25790 0.25790 1.00000
  Tm3 Tm 0.25790 0.74211 0.25790 1.00000
  Tm4 Tm 0.74210 0.25789 0.74210 1.00000
  Tm5 Tm 0.25789 0.74210 0.74210 1.00000
  Tm6 Tm 0.25790 0.25790 0.74211 1.00000
  H1 H 0.50000 0.50000 0.50000 1.00000
  Os1 Os 0.00000 0.00000 0.00000 1.00000
  Pb1 Pb 0.24992 0.24992 0.24992 1.00000
  Pb2 Pb 0.75008 0.75008 0.75008 1.00000
Get direct link