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Tm4Ag2Os

Alexandria ALEX

Alex-ID: agm006010656 · Space group: R-3m (#166)

Basic Information

Formula
Tm4Ag2Os
Alex-ID
agm006010656
Elements
3
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
170.20
ų
Cell a
4.9467
Å
Cell b
4.9467
Å
Cell c
8.5242
Å
α angle
73.13
°
β angle
73.13
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm4Ag2Os
Tm
4.00 · 57.1%
Os
1.00 · 14.3%
Ag
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1155
eV/atom
Formation energy
-0.2283
eV/atom
Corrected total energy
-36.4161
eV
Raw total energy
-36.4161
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0023
eV
DOS at Fermi level
4.4300
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_1633_spg166

Decomposition

Tm5Os2 Tm2AgOs TmAg

Computed at

2023-08-27 19:45:43

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: agm006010656).

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 agm006010656
data_agm006010656
_cell_length_a     4.94674
_cell_length_b     4.94674
_cell_length_c     8.52418
_cell_angle_alpha  73.13253
_cell_angle_beta   73.13253
_cell_angle_gamma  59.99999
_cell_volume       170.20199
_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 0.87988 0.87988 0.36036 1.00000
  Tm2 Tm 0.12012 0.12012 0.63964 1.00000
  Tm3 Tm 0.62881 0.62881 0.11357 1.00000
  Tm4 Tm 0.37119 0.37119 0.88643 1.00000
  Os1 Os 0.00000 0.00000 0.00000 1.00000
  Ag1 Ag 0.75149 0.75149 0.74552 1.00000
  Ag2 Ag 0.24851 0.24851 0.25448 1.00000
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