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Tm3Ni2Os7

Alexandria ALEX

Alex-ID: agm024398966 · Space group: R-3m (#166)

Basic Information

Formula
Tm3Ni2Os7
Alex-ID
agm024398966
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
201.87
ų
Cell a
9.1177
Å
Cell b
9.1177
Å
Cell c
9.1177
Å
α angle
33.16
°
β angle
33.16
°
γ angle
33.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm3Ni2Os7
Tm
3.00 · 25.0%
Ni
2.00 · 16.7%
Os
7.00 · 58.3%

Energy & Stability

Energy above hull
0.0822
eV/atom
Formation energy
-0.2311
eV/atom
Corrected total energy
-106.3635
eV
Raw total energy
-106.3635
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.0261
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A2B3C7_3_spg166

Decomposition

TmNi3 Tm2NiOs3 Os

Computed at

2025-05-17 05:14:31

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: agm024398966).

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 agm024398966
data_agm024398966
_cell_length_a     9.11765
_cell_length_b     9.11765
_cell_length_c     9.11765
_cell_angle_alpha  33.16067
_cell_angle_beta   33.16067
_cell_angle_gamma  33.16067
_cell_volume       201.86784
_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 0.00000 0.00000 0.00000 1.00000
  Tm2 Tm 0.14066 0.14066 0.14066 1.00000
  Tm3 Tm 0.85934 0.85934 0.85934 1.00000
  Ni1 Ni 0.33506 0.33506 0.33506 1.00000
  Ni2 Ni 0.66494 0.66494 0.66494 1.00000
  Os1 Os 0.50000 0.50000 0.50000 1.00000
  Os2 Os 0.07578 0.58252 0.58252 1.00000
  Os3 Os 0.58252 0.58252 0.07578 1.00000
  Os4 Os 0.58252 0.07578 0.58252 1.00000
  Os5 Os 0.92422 0.41748 0.41748 1.00000
  Os6 Os 0.41748 0.92422 0.41748 1.00000
  Os7 Os 0.41748 0.41748 0.92422 1.00000
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