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PrYCrBiO7

Alexandria ALEX

Alex-ID: agm011243379 · Space group: Imma (#74)

Alexandria Database API

Basic Information

Formula
PrYCrBiO7
Alex-ID
agm011243379
Elements
5
Sites
22
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
299.37
ų
Cell a
7.5000
Å
Cell b
7.5000
Å
Cell c
7.5000
Å
α angle
120.14
°
β angle
119.38
°
γ angle
90.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrYCrBiO7
Pr
2.00 · 9.1%
Y
2.00 · 9.1%
Cr
2.00 · 9.1%
Bi
2.00 · 9.1%
O
14.00 · 63.6%

Energy & Stability

Energy above hull
0.0221
eV/atom
Formation energy
-2.7573
eV/atom
Corrected total energy
-179.5772
eV
Raw total energy
-165.7192
eV

Electronic Structure

Indirect band gap
0.1937
eV
Direct band gap
0.6828
eV
DOS at Fermi level
0.5542
Total magnetisation
5.9941
μB

Additional Information

Prototype ID

ABCDE7_8_spg74

Decomposition

Y3BiO7 Pr3BiO7 Cr2(Bi2O5)3 PrCrO4 PrCrO3

Computed at

2024-12-23 04:43:45

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: agm011243379).

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 agm011243379
data_agm011243379
_cell_length_a     7.50002
_cell_length_b     7.50002
_cell_length_c     7.50002
_cell_angle_alpha  120.13860
_cell_angle_beta   119.37965
_cell_angle_gamma  90.41897
_cell_volume       299.37445
_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
  Pr1 Pr 0.50000 0.50000 0.00000 1.00000
  Pr2 Pr 0.00000 0.50000 0.50000 1.00000
  Y1 Y 0.00000 0.50000 0.00000 1.00000
  Y2 Y 0.00000 0.00000 0.50000 1.00000
  Cr1 Cr 0.50000 0.00000 0.00000 1.00000
  Cr2 Cr 0.50000 0.50000 0.50000 1.00000
  Bi1 Bi 0.00000 0.00000 0.00000 1.00000
  Bi2 Bi 0.50000 0.00000 0.50000 1.00000
  O1 O 0.11542 0.36542 0.75000 1.00000
  O2 O 0.88458 0.63458 0.25000 1.00000
  O3 O 0.15368 0.90368 0.25000 1.00000
  O4 O 0.58128 0.33128 0.25000 1.00000
  O5 O 0.58967 0.34299 0.67326 1.00000
  O6 O 0.16973 0.91641 0.82674 1.00000
  O7 O 0.58967 0.91641 0.24668 1.00000
  O8 O 0.16973 0.34299 0.25332 1.00000
  O9 O 0.84632 0.09632 0.75000 1.00000
  O10 O 0.41872 0.66872 0.75000 1.00000
  O11 O 0.41033 0.65701 0.32674 1.00000
  O12 O 0.83027 0.08359 0.17326 1.00000
  O13 O 0.41033 0.08359 0.75332 1.00000
  O14 O 0.83027 0.65701 0.74668 1.00000
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