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Pr2BeMoO6

Alexandria ALEX

Alex-ID: agm004968751 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
Pr2BeMoO6
Alex-ID
agm004968751
Elements
4
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
125.67
ų
Cell a
5.4463
Å
Cell b
5.5723
Å
Cell c
6.0603
Å
α angle
125.84
°
β angle
119.37
°
γ angle
83.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2BeMoO6
Pr
2.00 · 20.0%
Be
1.00 · 10.0%
Mo
1.00 · 10.0%
O
6.00 · 60.0%

Energy & Stability

Energy above hull
0.1348
eV/atom
Formation energy
-3.0311
eV/atom
Corrected total energy
-84.1852
eV
Raw total energy
-76.4405
eV

Electronic Structure

Indirect band gap
1.7156
eV
Direct band gap
1.8801
eV
DOS at Fermi level
0.0000
Total magnetisation
2.0000
μB

Additional Information

Prototype ID

ABC2D6_234_spg5

Decomposition

Pr3MoO7 BeO PrMoO3

Computed at

2022-07-21 14:09:22.266284

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: agm004968751).

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 agm004968751
data_agm004968751
_cell_length_a     5.44630
_cell_length_b     5.57226
_cell_length_c     6.06028
_cell_angle_alpha  125.83864
_cell_angle_beta   119.37338
_cell_angle_gamma  83.81484
_cell_volume       125.66782
_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 0.71901 0.22424 0.49976 1.00000
  Pr2 Pr 0.26821 0.78799 0.49830 1.00000
  Be1 Be 0.54355 0.50706 0.11469 1.00000
  Mo1 Mo 0.99904 0.99992 0.99490 1.00000
  O1 O 0.66603 0.71568 0.83477 1.00000
  O2 O 0.83258 0.76886 0.49357 1.00000
  O3 O 0.33568 0.28314 0.10598 1.00000
  O4 O 0.69355 0.26251 0.91257 1.00000
  O5 O 0.12298 0.20250 0.44283 1.00000
  O6 O 0.31833 0.75206 0.10057 1.00000
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