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PrThOs

Alexandria ALEX

Alex-ID: agm005690722 · Space group: P2_1/m (#11)

Basic Information

Formula
PrThOs
Alex-ID
agm005690722
Elements
3
Sites
6
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
177.38
ų
Cell a
4.5908
Å
Cell b
5.4443
Å
Cell c
7.8723
Å
α angle
115.64
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrThOs
Pr
2.00 · 33.3%
Th
2.00 · 33.3%
Os
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0266
eV/atom
Formation energy
-0.1805
eV/atom
Corrected total energy
-47.9550
eV
Raw total energy
-47.9550
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0116
eV
DOS at Fermi level
5.0954
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_739_spg6

Decomposition

Th5Os3 Pr5Os2

Computed at

2023-06-18 06:50:06.580570

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: agm005690722).

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 agm005690722
data_agm005690722
_cell_length_a     4.59078
_cell_length_b     5.44433
_cell_length_c     7.87233
_cell_angle_alpha  115.64324
_cell_angle_beta   89.99999
_cell_angle_gamma  90.00000
_cell_volume       177.37928
_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
  Pr1 Pr 0.75000 0.19887 0.43626 1.00000
  Pr2 Pr 0.25000 0.80113 0.56374 1.00000
  Th1 Th 0.75000 0.70897 0.94501 1.00000
  Th2 Th 0.25000 0.29103 0.05499 1.00000
  Os1 Os 0.75000 0.10866 0.79998 1.00000
  Os2 Os 0.25000 0.89134 0.20002 1.00000
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