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Sc2PaH7

Alexandria ALEX

Alex-ID: agm006203643 · Space group: Imm2 (#44)

Basic Information

Formula
Sc2PaH7
Alex-ID
agm006203643
Elements
3
Sites
10
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
92.54
ų
Cell a
6.1714
Å
Cell b
4.8732
Å
Cell c
6.1701
Å
α angle
113.28
°
β angle
33.19
°
γ angle
113.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc2PaH7
Sc
2.00 · 20.0%
H
7.00 · 70.0%
Pa
1.00 · 10.0%

Energy & Stability

Energy above hull
0.0862
eV/atom
Formation energy
-0.5608
eV/atom
Corrected total energy
-50.4483
eV
Raw total energy
-50.4482
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0061
eV
DOS at Fermi level
5.1721
Total magnetisation
0.8047
μB

Additional Information

Prototype ID

AB2C7_870_spg1

Decomposition

PaH3 ScH2

Computed at

2023-12-05 03:56:19

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: agm006203643).

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 agm006203643
data_agm006203643
_cell_length_a     6.17139
_cell_length_b     4.87322
_cell_length_c     6.17011
_cell_angle_alpha  113.27557
_cell_angle_beta   33.18507
_cell_angle_gamma  113.24719
_cell_volume       92.54243
_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
  Sc1 Sc 0.63914 0.07151 0.66274 1.00000
  Sc2 Sc 0.30722 0.73934 0.33070 1.00000
  H1 H 0.14615 0.82383 0.16973 1.00000
  H2 H 0.79882 0.95922 0.82235 1.00000
  H3 H 0.58543 0.40790 0.60927 1.00000
  H4 H 0.14753 0.30791 0.17123 1.00000
  H5 H 0.47295 0.69270 0.49701 1.00000
  H6 H 0.36158 0.18270 0.38467 1.00000
  H7 H 0.80034 0.47772 0.82369 1.00000
  Pa1 Pa 0.97323 0.39456 0.99678 1.00000
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