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KSrPaO4

Alexandria ALEX

Alex-ID: agm064249152 · Space group: Imma (#74)

Alexandria Database API

Basic Information

Formula
KSrPaO4
Alex-ID
agm064249152
Elements
4
Sites
14
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
280.11
ų
Cell a
7.3514
Å
Cell b
7.3514
Å
Cell c
7.3514
Å
α angle
121.10
°
β angle
119.24
°
γ angle
89.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KSrPaO4
K
2.00 · 14.3%
Sr
2.00 · 14.3%
Pa
2.00 · 14.3%
O
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0083
eV/atom
Formation energy
-3.4252
eV/atom
Corrected total energy
-112.1997
eV
Raw total energy
-106.5814
eV

Electronic Structure

Indirect band gap
3.2493
eV
Direct band gap
3.3423
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD4_9_spg74

Decomposition

Sr4Pa2O9 K3Sr2PaO6 KPaO3

Computed at

2024-10-16 00:13:54.482345

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: agm064249152).

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 agm064249152
data_agm064249152
_cell_length_a     7.35137
_cell_length_b     7.35137
_cell_length_c     7.35137
_cell_angle_alpha  121.09617
_cell_angle_beta   119.24484
_cell_angle_gamma  89.71245
_cell_volume       280.10507
_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
  K1 K 0.13669 0.88669 0.25000 1.00000
  K2 K 0.86331 0.11331 0.75000 1.00000
  Sr1 Sr 0.50000 0.50000 0.00000 1.00000
  Sr2 Sr 0.00000 0.50000 0.50000 1.00000
  Pa1 Pa 0.50000 0.00000 0.00000 1.00000
  Pa2 Pa 0.50000 0.50000 0.50000 1.00000
  O1 O 0.29994 0.77519 0.97525 1.00000
  O2 O 0.68057 0.74345 0.93712 1.00000
  O3 O 0.30633 0.74345 0.56288 1.00000
  O4 O 0.29994 0.32469 0.52475 1.00000
  O5 O 0.70006 0.67531 0.47525 1.00000
  O6 O 0.31943 0.25655 0.06288 1.00000
  O7 O 0.69367 0.25655 0.43712 1.00000
  O8 O 0.70006 0.22481 0.02475 1.00000
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