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Tm2PuOs3

Alexandria ALEX

Alex-ID: agm012133151 · Space group: Cmmm (#65)

Basic Information

Formula
Tm2PuOs3
Alex-ID
agm012133151
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
229.43
ų
Cell a
6.7632
Å
Cell b
4.7528
Å
Cell c
7.5136
Å
α angle
71.80
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm2PuOs3
Tm
4.00 · 33.3%
Pu
2.00 · 16.7%
Os
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1756
eV/atom
Formation energy
-0.1347
eV/atom
Corrected total energy
-115.5450
eV
Raw total energy
-115.5450
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0033
eV
DOS at Fermi level
12.9671
Total magnetisation
6.8480
μB

Additional Information

Prototype ID

AB2C3_4644_spg2

Decomposition

Tm2PuOs2 Pu TmOs2

Computed at

2024-06-28 02:49:51.003145

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: agm012133151).

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 agm012133151
data_agm012133151
_cell_length_a     6.76320
_cell_length_b     4.75284
_cell_length_c     7.51360
_cell_angle_alpha  71.79682
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       229.43357
_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 0.50000 0.00000 0.00000 1.00000
  Tm3 Tm 0.50000 0.66618 0.66859 1.00000
  Tm4 Tm 0.50000 0.33382 0.33141 1.00000
  Pu1 Pu 0.00000 0.66472 0.67177 1.00000
  Pu2 Pu 0.00000 0.33528 0.32823 1.00000
  Os1 Os 0.23678 0.17097 0.65945 1.00000
  Os2 Os 0.75844 0.50000 0.00000 1.00000
  Os3 Os 0.76322 0.82903 0.34055 1.00000
  Os4 Os 0.76322 0.17097 0.65945 1.00000
  Os5 Os 0.23678 0.82903 0.34055 1.00000
  Os6 Os 0.24156 0.50000 0.00000 1.00000
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