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TmIn2OsO8

Alexandria ALEX

Alex-ID: agm004905487 · Space group: Cmmm (#65)

Basic Information

Formula
TmIn2OsO8
Alex-ID
agm004905487
Elements
4
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
159.73
ų
Cell a
4.9380
Å
Cell b
4.9300
Å
Cell c
6.5621
Å
α angle
90.00
°
β angle
90.00
°
γ angle
91.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TmIn2OsO8
Tm
1.00 · 8.3%
In
2.00 · 16.7%
Os
1.00 · 8.3%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1059
eV/atom
Formation energy
-2.1486
eV/atom
Corrected total energy
-86.6890
eV
Raw total energy
-81.0706
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0564
eV
DOS at Fermi level
3.2736
Total magnetisation
1.0106
μB

Additional Information

Prototype ID

ABC2D8_356_spg65

Decomposition

Tm6OsO12 Tm5(OsO6)2 OsO4 In2O3

Computed at

2023-01-03 07:35:38.606416

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: agm004905487).

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 agm004905487
data_agm004905487
_cell_length_a     4.93804
_cell_length_b     4.92999
_cell_length_c     6.56213
_cell_angle_alpha  89.99923
_cell_angle_beta   89.99924
_cell_angle_gamma  91.02224
_cell_volume       159.72619
_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 0.50000 1.00000
  In1 In 0.49996 0.49995 0.74808 1.00000
  In2 In 0.50004 0.50005 0.25192 1.00000
  Os1 Os 0.00000 0.00000 0.00000 1.00000
  O1 O 0.18337 0.81494 0.21286 1.00000
  O2 O 0.72044 0.72182 0.99998 1.00000
  O3 O 0.81660 0.18503 0.21285 1.00000
  O4 O 0.81663 0.18506 0.78714 1.00000
  O5 O 0.27956 0.27818 0.00002 1.00000
  O6 O 0.18340 0.81497 0.78715 1.00000
  O7 O 0.69291 0.69498 0.50003 1.00000
  O8 O 0.30709 0.30502 0.49997 1.00000
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