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ScPa4O10

Alexandria ALEX

Alex-ID: agm005994571 · Space group: R-3m (#166)

Basic Information

Formula
ScPa4O10
Alex-ID
agm005994571
Elements
3
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
195.89
ų
Cell a
3.8491
Å
Cell b
3.8491
Å
Cell c
15.4281
Å
α angle
82.83
°
β angle
82.83
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ScPa4O10
Sc
1.00 · 6.7%
Pa
4.00 · 26.7%
O
10.00 · 66.7%

Energy & Stability

Energy above hull
0.0174
eV/atom
Formation energy
-4.0286
eV/atom
Corrected total energy
-154.3371
eV
Raw total energy
-147.3142
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.4876
Total magnetisation
0.5917
μB

Additional Information

Prototype ID

AB4C10_8_spg166

Decomposition

ScPa3O8 PaO2

Computed at

2023-08-08 10:30:07.053459

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: agm005994571).

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 agm005994571
data_agm005994571
_cell_length_a     3.84911
_cell_length_b     3.84911
_cell_length_c     15.42811
_cell_angle_alpha  82.83406
_cell_angle_beta   82.83406
_cell_angle_gamma  60.00000
_cell_volume       195.88991
_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 0.00000 0.00000 0.00000 1.00000
  Pa1 Pa 0.39605 0.39605 0.81186 1.00000
  Pa2 Pa 0.79890 0.79890 0.60330 1.00000
  Pa3 Pa 0.20110 0.20110 0.39670 1.00000
  Pa4 Pa 0.60395 0.60395 0.18814 1.00000
  O1 O 0.95234 0.95234 0.14298 1.00000
  O2 O 0.14940 0.14940 0.55181 1.00000
  O3 O 0.55151 0.55151 0.34546 1.00000
  O4 O 0.34922 0.34922 0.95235 1.00000
  O5 O 0.74702 0.74702 0.75894 1.00000
  O6 O 0.65078 0.65078 0.04765 1.00000
  O7 O 0.85060 0.85060 0.44819 1.00000
  O8 O 0.25298 0.25298 0.24106 1.00000
  O9 O 0.04766 0.04766 0.85702 1.00000
  O10 O 0.44849 0.44849 0.65454 1.00000
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