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BaPr2Sc2O7

Alexandria ALEX

Alex-ID: agm034989858 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
BaPr2Sc2O7
Alex-ID
agm034989858
Elements
4
Sites
12
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
176.14
ų
Cell a
10.8281
Å
Cell b
10.8281
Å
Cell c
10.8281
Å
α angle
158.12
°
β angle
158.12
°
γ angle
31.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaPr2Sc2O7
Ba
1.00 · 8.3%
Pr
2.00 · 16.7%
Sc
2.00 · 16.7%
O
7.00 · 58.3%

Energy & Stability

Energy above hull
0.0354
eV/atom
Formation energy
-3.7083
eV/atom
Corrected total energy
-103.3602
eV
Raw total energy
-98.4441
eV

Electronic Structure

Indirect band gap
3.5772
eV
Direct band gap
3.6988
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D7_8_spg139

Decomposition

BaPr2Sc2O7

Computed at

2024-10-28 15:23:03

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: agm034989858).

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 agm034989858
data_agm034989858
_cell_length_a     10.82809
_cell_length_b     10.82809
_cell_length_c     10.82809
_cell_angle_alpha  158.12346
_cell_angle_beta   158.12346
_cell_angle_gamma  31.13207
_cell_volume       176.13909
_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
  Ba1 Ba 0.50000 0.50000 0.00000 1.00000
  Pr1 Pr 0.31705 0.31705 0.00000 1.00000
  Pr2 Pr 0.68295 0.68295 0.00000 1.00000
  Sc1 Sc 0.10088 0.10088 0.00000 1.00000
  Sc2 Sc 0.89912 0.89912 0.00000 1.00000
  O1 O 0.20827 0.20827 0.00000 1.00000
  O2 O 0.79173 0.79173 0.00000 1.00000
  O3 O 0.61122 0.11122 0.50000 1.00000
  O4 O 0.88878 0.38878 0.50000 1.00000
  O5 O 0.38878 0.88878 0.50000 1.00000
  O6 O 0.11122 0.61122 0.50000 1.00000
  O7 O 0.00000 0.00000 0.00000 1.00000
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