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Pm2TaOs3

Alexandria ALEX

Alex-ID: agm034863379 · Space group: P6_3/mmc (#194)

Basic Information

Formula
Pm2TaOs3
Alex-ID
agm034863379
Elements
3
Sites
12
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
234.90
ų
Cell a
5.6794
Å
Cell b
5.6794
Å
Cell c
8.4092
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2TaOs3
Pm
4.00 · 33.3%
Ta
2.00 · 16.7%
Os
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0023
eV/atom
Formation energy
-0.2105
eV/atom
Corrected total energy
-112.6123
eV
Raw total energy
-112.6123
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.9093
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_1701_spg63

Decomposition

Pm(TaOs)2 Pm5Os2 PmOs2

Computed at

2025-01-19 02:12:11

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: agm034863379).

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 agm034863379
data_agm034863379
_cell_length_a     5.67936
_cell_length_b     5.67936
_cell_length_c     8.40923
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       234.90122
_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
  Pm1 Pm 0.66667 0.33333 0.43328 1.00000
  Pm2 Pm 0.33333 0.66667 0.56672 1.00000
  Pm3 Pm 0.33333 0.66667 0.93328 1.00000
  Pm4 Pm 0.66667 0.33333 0.06672 1.00000
  Ta1 Ta 0.00000 0.00000 0.50000 1.00000
  Ta2 Ta 0.00000 0.00000 0.00000 1.00000
  Os1 Os 0.17295 0.34590 0.25000 1.00000
  Os2 Os 0.34590 0.17295 0.75000 1.00000
  Os3 Os 0.82705 0.65410 0.75000 1.00000
  Os4 Os 0.17295 0.82705 0.25000 1.00000
  Os5 Os 0.82705 0.17295 0.75000 1.00000
  Os6 Os 0.65410 0.82705 0.25000 1.00000
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