Navigation

HEAS Data Platform · Materials Science Database

Tm6Os2Pb

Alexandria ALEX

Alex-ID: agm005706427 · Space group: Immm (#71)

Basic Information

Formula
Tm6Os2Pb
Alex-ID
agm005706427
Elements
3
Sites
18
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
460.12
ų
Cell a
8.4398
Å
Cell b
8.4398
Å
Cell c
8.4398
Å
α angle
104.48
°
β angle
111.39
°
γ angle
112.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm6Os2Pb
Tm
12.00 · 66.7%
Os
4.00 · 22.2%
Pb
2.00 · 11.1%

Energy & Stability

Energy above hull
0.0321
eV/atom
Formation energy
-0.3574
eV/atom
Corrected total energy
-112.4265
eV
Raw total energy
-112.4265
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0115
eV
DOS at Fermi level
16.1181
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

AB2C6_712_spg71

Decomposition

Tm5Os2 Tm5OsPb2 TmOs2

Computed at

2023-07-09 19:58:46.833404

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: agm005706427).

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 agm005706427
data_agm005706427
_cell_length_a     8.43982
_cell_length_b     8.43982
_cell_length_c     8.43982
_cell_angle_alpha  104.47768
_cell_angle_beta   111.38897
_cell_angle_gamma  112.66235
_cell_volume       460.11503
_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 0.53265 0.71718 0.81547 1.00000
  Tm2 Tm 0.46735 0.28282 0.18453 1.00000
  Tm3 Tm 0.09829 0.28282 0.81547 1.00000
  Tm4 Tm 0.90171 0.71718 0.18453 1.00000
  Tm5 Tm 0.78461 0.75771 0.54232 1.00000
  Tm6 Tm 0.21539 0.24229 0.45768 1.00000
  Tm7 Tm 0.21539 0.75771 0.97310 1.00000
  Tm8 Tm 0.78461 0.24229 0.02690 1.00000
  Tm9 Tm 0.68744 0.35528 0.66784 1.00000
  Tm10 Tm 0.31256 0.64472 0.33216 1.00000
  Tm11 Tm 0.31256 0.98041 0.66784 1.00000
  Tm12 Tm 0.68744 0.01959 0.33216 1.00000
  Os1 Os 0.50000 0.37740 0.87740 1.00000
  Os2 Os 0.50000 0.62260 0.12260 1.00000
  Os3 Os 0.66446 1.00000 0.66446 1.00000
  Os4 Os 0.33554 0.00000 0.33554 1.00000
  Pb1 Pb 0.00000 0.50000 0.50000 1.00000
  Pb2 Pb 0.00000 0.00000 0.00000 1.00000
Get direct link