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Pr2BeAlBO7

Alexandria ALEX

Alex-ID: agm010908795 · Space group: P2_1 (#4)

Alexandria Database API

Basic Information

Formula
Pr2BeAlBO7
Alex-ID
agm010908795
Elements
5
Sites
24
Space group
P2_1 (#4)
Crystal system
monoclinic
Volume
280.73
ų
Cell a
7.5799
Å
Cell b
4.8810
Å
Cell c
7.5877
Å
α angle
89.86
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2BeAlBO7
Pr
4.00 · 16.7%
Be
2.00 · 8.3%
Al
2.00 · 8.3%
B
2.00 · 8.3%
O
14.00 · 58.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-3.4861
eV/atom
Corrected total energy
-200.5162
eV
Raw total energy
-190.6841
eV

Electronic Structure

Indirect band gap
4.9394
eV
Direct band gap
4.9394
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2E7_21_spg4

Decomposition

Pr2BeAlBO7

Computed at

2024-05-10 23:21:24.955065

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: agm010908795).

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 agm010908795
data_agm010908795
_cell_length_a     7.57995
_cell_length_b     4.88097
_cell_length_c     7.58774
_cell_angle_alpha  89.86412
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       280.72652
_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 0.66298 0.98693 0.42096 1.00000
  Pr2 Pr 0.16298 0.01307 0.57904 1.00000
  Pr3 Pr 0.33537 0.99736 0.09274 1.00000
  Pr4 Pr 0.83537 0.00264 0.90726 1.00000
  Be1 Be 0.86690 0.54579 0.61540 1.00000
  Be2 Be 0.36690 0.45421 0.38460 1.00000
  Al1 Al 0.49801 0.49912 0.75542 1.00000
  Al2 Al 0.99801 0.50088 0.24458 1.00000
  B1 B 0.13464 0.55714 0.88329 1.00000
  B2 B 0.63464 0.44286 0.11671 1.00000
  O1 O 0.57662 0.30347 0.94061 1.00000
  O2 O 0.07662 0.69653 0.05939 1.00000
  O3 O 0.42436 0.29741 0.57707 1.00000
  O4 O 0.92436 0.70259 0.42293 1.00000
  O5 O 0.67589 0.70560 0.68358 1.00000
  O6 O 0.17589 0.29440 0.31642 1.00000
  O7 O 0.31314 0.69111 0.83666 1.00000
  O8 O 0.81314 0.30889 0.16334 1.00000
  O9 O 0.85998 0.21980 0.61389 1.00000
  O10 O 0.35998 0.78020 0.38611 1.00000
  O11 O 0.14058 0.26055 0.89431 1.00000
  O12 O 0.64058 0.73945 0.10569 1.00000
  O13 O 0.51154 0.33570 0.24763 1.00000
  O14 O 0.01154 0.66430 0.75237 1.00000
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