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Pa2Sb3(H2Au)2

Alexandria ALEX

Alex-ID: agm004490302 · Space group: I4/mmm (#139)

Basic Information

Formula
Pa2Sb3(H2Au)2
Alex-ID
agm004490302
Elements
4
Sites
11
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
189.22
ų
Cell a
3.9946
Å
Cell b
3.9946
Å
Cell c
12.1903
Å
α angle
99.43
°
β angle
99.43
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa2Sb3(H2Au)2
Pa
2.00 · 18.2%
Sb
3.00 · 27.3%
H
4.00 · 36.4%
Au
2.00 · 18.2%

Energy & Stability

Energy above hull
0.1510
eV/atom
Formation energy
-0.2287
eV/atom
Corrected total energy
-53.3939
eV
Raw total energy
-53.3939
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.0308
Total magnetisation
0.8680
μB

Additional Information

Prototype ID

A2B2C3D4_37_spg139

Decomposition

SbAu PaSbH2 Au

Computed at

2022-06-17 22:14:24.430527

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: agm004490302).

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 agm004490302
data_agm004490302
_cell_length_a     3.99456
_cell_length_b     3.99456
_cell_length_c     12.19031
_cell_angle_alpha  99.42995
_cell_angle_beta   99.42995
_cell_angle_gamma  90.00000
_cell_volume       189.22136
_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 0.42462 0.42462 0.84924 1.00000
  Pa2 Pa 0.57538 0.57538 0.15076 1.00000
  Sb1 Sb 0.00000 0.00000 0.00000 1.00000
  Sb2 Sb 0.17572 0.17572 0.35144 1.00000
  Sb3 Sb 0.82428 0.82428 0.64856 1.00000
  H1 H 0.40468 0.90468 0.80937 1.00000
  H2 H 0.90468 0.40468 0.80937 1.00000
  H3 H 0.09532 0.59532 0.19063 1.00000
  H4 H 0.59532 0.09532 0.19063 1.00000
  Au1 Au 0.29661 0.29661 0.59322 1.00000
  Au2 Au 0.70339 0.70339 0.40678 1.00000
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