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Pa5Sb5H2

Alexandria ALEX

Alex-ID: agm003374081 · Space group: C2/m (#12)

Basic Information

Formula
Pa5Sb5H2
Alex-ID
agm003374081
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
283.20
ų
Cell a
4.0174
Å
Cell b
7.1670
Å
Cell c
10.4422
Å
α angle
100.65
°
β angle
90.00
°
γ angle
106.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa5Sb5H2
Pa
5.00 · 41.7%
Sb
5.00 · 41.7%
H
2.00 · 16.7%

Energy & Stability

Energy above hull
0.2172
eV/atom
Formation energy
-0.3141
eV/atom
Corrected total energy
-78.3544
eV
Raw total energy
-78.3544
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0030
eV
DOS at Fermi level
20.6137
Total magnetisation
3.9153
μB

Additional Information

Prototype ID

A2B5C5_24_spg12

Decomposition

Pa3Sb PaSbH Pa3Sb4

Computed at

2022-02-08 18:17:27.794057

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: agm003374081).

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 agm003374081
data_agm003374081
_cell_length_a     4.01744
_cell_length_b     7.16696
_cell_length_c     10.44216
_cell_angle_alpha  100.65487
_cell_angle_beta   90.00000
_cell_angle_gamma  106.27661
_cell_volume       283.20478
_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 0.09253 0.18506 0.31997 1.00000
  Pa2 Pa 0.65301 0.30602 0.80268 1.00000
  Pa3 Pa 0.34699 0.69398 0.19732 1.00000
  Pa4 Pa 0.90747 0.81494 0.68003 1.00000
  Pa5 Pa 0.00000 0.00000 0.00000 1.00000
  Sb1 Sb 0.50000 0.00000 0.50000 1.00000
  Sb2 Sb 0.66683 0.33366 0.10507 1.00000
  Sb3 Sb 0.77654 0.55308 0.39147 1.00000
  Sb4 Sb 0.22346 0.44692 0.60853 1.00000
  Sb5 Sb 0.33317 0.66634 0.89493 1.00000
  H1 H 0.06646 0.13292 0.81223 1.00000
  H2 H 0.93354 0.86708 0.18777 1.00000
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