Navigation

HEAS Data Platform · Materials Science Database

PaTcOs

Alexandria ALEX

Alex-ID: agm005657572 · Space group: Amm2 (#38)

Basic Information

Formula
PaTcOs
Alex-ID
agm005657572
Elements
3
Sites
12
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
218.80
ų
Cell a
5.5302
Å
Cell b
5.5302
Å
Cell c
8.4221
Å
α angle
90.00
°
β angle
90.00
°
γ angle
121.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PaTcOs
Pa
4.00 · 33.3%
Tc
4.00 · 33.3%
Os
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0456
eV/atom
Formation energy
-0.2589
eV/atom
Corrected total energy
-127.4842
eV
Raw total energy
-127.4842
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0096
eV
DOS at Fermi level
17.3604
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_47_spg38

Decomposition

Tc PaOs

Computed at

2023-06-18 12:55:00.810700

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: agm005657572).

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 agm005657572
data_agm005657572
_cell_length_a     5.53022
_cell_length_b     5.53020
_cell_length_c     8.42207
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  121.84793
_cell_volume       218.79684
_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
  Pa1 Pa 0.66818 0.33185 0.67608 1.00000
  Pa2 Pa 0.33216 0.66784 0.82564 1.00000
  Pa3 Pa 0.33216 0.66784 0.17436 1.00000
  Pa4 Pa 0.66818 0.33185 0.32392 1.00000
  Tc1 Tc 0.99880 0.00120 0.74986 1.00000
  Tc2 Tc 0.99880 0.00120 0.25014 1.00000
  Tc3 Tc 0.17296 0.34097 0.50000 1.00000
  Tc4 Tc 0.65903 0.82704 0.50000 1.00000
  Os1 Os 0.17169 0.82833 0.50000 1.00000
  Os2 Os 0.82834 0.65969 0.00000 1.00000
  Os3 Os 0.34032 0.17166 0.00000 1.00000
  Os4 Os 0.82958 0.17042 0.00000 1.00000
Get direct link