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TmThOs

Alexandria ALEX

Alex-ID: agm005675111 · Space group: Pmma (#51)

Alexandria Database API

Basic Information

Formula
TmThOs
Alex-ID
agm005675111
Elements
3
Sites
18
Space group
Pmma (#51)
Crystal system
orthorhombic
Volume
454.78
ų
Cell a
3.9280
Å
Cell b
8.1089
Å
Cell c
14.2781
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TmThOs
Tm
6.00 · 33.3%
Th
6.00 · 33.3%
Os
6.00 · 33.3%

Energy & Stability

Energy above hull
0.0383
eV/atom
Formation energy
-0.2957
eV/atom
Corrected total energy
-144.0638
eV
Raw total energy
-144.0638
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
19.3117
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_337_spg51

Decomposition

Tm5Os2 Th7Os3 TmOs2

Computed at

2023-06-18 13:47:43.394001

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: agm005675111).

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 agm005675111
data_agm005675111
_cell_length_a     3.92795
_cell_length_b     8.10887
_cell_length_c     14.27809
_cell_angle_alpha  90.00001
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       454.77532
_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 0.50000 0.43672 0.12324 1.00000
  Tm2 Tm 0.50000 0.56328 0.87676 1.00000
  Tm3 Tm 0.50000 0.43672 0.37676 1.00000
  Tm4 Tm 0.50000 0.56328 0.62324 1.00000
  Tm5 Tm 0.50000 0.79326 0.25000 1.00000
  Tm6 Tm 0.50000 0.20674 0.75000 1.00000
  Th1 Th 0.00000 0.19670 0.95801 1.00000
  Th2 Th 0.00000 0.80330 0.04199 1.00000
  Th3 Th 0.00000 0.19670 0.54199 1.00000
  Th4 Th 0.00000 0.80330 0.45801 1.00000
  Th5 Th 0.00000 0.14292 0.25000 1.00000
  Th6 Th 0.00000 0.85708 0.75000 1.00000
  Os1 Os 0.50000 0.06514 0.09921 1.00000
  Os2 Os 0.50000 0.93486 0.90079 1.00000
  Os3 Os 0.50000 0.06514 0.40079 1.00000
  Os4 Os 0.50000 0.93486 0.59921 1.00000
  Os5 Os 0.00000 0.53923 0.25000 1.00000
  Os6 Os 0.00000 0.46077 0.75000 1.00000
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