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Pa2TaB2Os5

Alexandria ALEX

Alex-ID: agm045306209 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Pa2TaB2Os5
Alex-ID
agm045306209
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
303.93
ų
Cell a
9.9080
Å
Cell b
9.9080
Å
Cell c
3.0960
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa2TaB2Os5
Pa
4.00 · 20.0%
Ta
2.00 · 10.0%
B
4.00 · 20.0%
Os
10.00 · 50.0%

Energy & Stability

Energy above hull
0.0062
eV/atom
Formation energy
-0.4727
eV/atom
Corrected total energy
-210.1613
eV
Raw total energy
-210.1613
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.2835
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D5_6_spg127

Decomposition

PaTaB4 Pa2BOs6 PaOs TaB

Computed at

2025-01-04 00:02:36

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: agm045306209).

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 agm045306209
data_agm045306209
_cell_length_a     9.90799
_cell_length_b     9.90799
_cell_length_c     3.09601
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       303.93051
_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 0.17869 0.67869 0.00000 1.00000
  Pa2 Pa 0.82131 0.32131 0.00000 1.00000
  Pa3 Pa 0.32131 0.17869 0.00000 1.00000
  Pa4 Pa 0.67869 0.82131 0.00000 1.00000
  Ta1 Ta 0.00000 0.00000 0.00000 1.00000
  Ta2 Ta 0.50000 0.50000 0.00000 1.00000
  B1 B 0.61917 0.11917 0.00000 1.00000
  B2 B 0.38083 0.88083 0.00000 1.00000
  B3 B 0.88083 0.61917 0.00000 1.00000
  B4 B 0.11917 0.38083 0.00000 1.00000
  Os1 Os 0.06865 0.22202 0.50000 1.00000
  Os2 Os 0.93135 0.77798 0.50000 1.00000
  Os3 Os 0.77798 0.06865 0.50000 1.00000
  Os4 Os 0.43135 0.72202 0.50000 1.00000
  Os5 Os 0.22202 0.93135 0.50000 1.00000
  Os6 Os 0.56865 0.27798 0.50000 1.00000
  Os7 Os 0.72202 0.56865 0.50000 1.00000
  Os8 Os 0.27798 0.43135 0.50000 1.00000
  Os9 Os 0.00000 0.50000 0.50000 1.00000
  Os10 Os 0.50000 0.00000 0.50000 1.00000
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