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Tm3B2Os7

Alexandria ALEX

Alex-ID: agm024454402 · Space group: R-3m (#166)

Basic Information

Formula
Tm3B2Os7
Alex-ID
agm024454402
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
188.17
ų
Cell a
8.0642
Å
Cell b
8.0642
Å
Cell c
8.0642
Å
α angle
39.16
°
β angle
39.16
°
γ angle
39.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm3B2Os7
Tm
3.00 · 25.0%
B
2.00 · 16.7%
Os
7.00 · 58.3%

Energy & Stability

Energy above hull
0.0878
eV/atom
Formation energy
-0.3037
eV/atom
Corrected total energy
-109.0218
eV
Raw total energy
-109.0218
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.7747
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_68_spg146

Decomposition

TmB2Os Os TmOs2

Computed at

2025-05-15 11:39:27

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: agm024454402).

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 agm024454402
data_agm024454402
_cell_length_a     8.06425
_cell_length_b     8.06425
_cell_length_c     8.06425
_cell_angle_alpha  39.16456
_cell_angle_beta   39.16456
_cell_angle_gamma  39.16456
_cell_volume       188.17144
_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 0.14153 0.14153 0.14153 1.00000
  Tm3 Tm 0.85847 0.85847 0.85847 1.00000
  B1 B 0.33680 0.33680 0.33680 1.00000
  B2 B 0.66320 0.66320 0.66320 1.00000
  Os1 Os 0.50000 0.50000 0.50000 1.00000
  Os2 Os 0.06304 0.57503 0.57503 1.00000
  Os3 Os 0.57503 0.57503 0.06304 1.00000
  Os4 Os 0.57503 0.06304 0.57503 1.00000
  Os5 Os 0.93696 0.42497 0.42497 1.00000
  Os6 Os 0.42497 0.93696 0.42497 1.00000
  Os7 Os 0.42497 0.42497 0.93696 1.00000
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