Navigation

HEAS Data Platform · Materials Science Database

Pr2Ta2Os3

Alexandria ALEX

Alex-ID: agm009704263 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Pr2Ta2Os3
Alex-ID
agm009704263
Elements
3
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
154.42
ų
Cell a
9.3146
Å
Cell b
9.3146
Å
Cell c
9.3146
Å
α angle
27.72
°
β angle
27.72
°
γ angle
27.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2Ta2Os3
Pr
2.00 · 28.6%
Ta
2.00 · 28.6%
Os
3.00 · 42.9%

Energy & Stability

Energy above hull
0.0470
eV/atom
Formation energy
-0.1740
eV/atom
Corrected total energy
-68.1803
eV
Raw total energy
-68.1803
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0238
eV
DOS at Fermi level
5.4706
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_1783_spg2

Decomposition

Pr5Os2 Pr(TaOs)2 PrOs2

Computed at

2024-03-31 16:56:36

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: agm009704263).

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 agm009704263
data_agm009704263
_cell_length_a     9.31460
_cell_length_b     9.31460
_cell_length_c     9.31460
_cell_angle_alpha  27.72382
_cell_angle_beta   27.72382
_cell_angle_gamma  27.72382
_cell_volume       154.42057
_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 0.87970 0.87970 0.87970 1.00000
  Pr2 Pr 0.12030 0.12030 0.12030 1.00000
  Ta1 Ta 0.62997 0.62997 0.62997 1.00000
  Ta2 Ta 0.37003 0.37003 0.37003 1.00000
  Os1 Os 0.00000 0.00000 0.00000 1.00000
  Os2 Os 0.72976 0.72976 0.72976 1.00000
  Os3 Os 0.27024 0.27024 0.27024 1.00000
Get direct link