Pr3Ge3O10F

Alexandria ALEX

Alex-ID: agm020522607 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula

Pr3Ge3O10F

Alex-ID

agm020522607

Elements

Sites

Space group

P2_1/c (#14)

Crystal system

monoclinic

Volume

1,024.33

Å³

Cell a

11.8466

Cell b

7.8560

Cell c

12.7756

α angle

59.49

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Pr3Ge3O10F

12.00 · 17.6%

40.00 · 58.8%

4.00 · 5.9%

Energy & Stability

Energy above hull

0.0000

eV/atom

Formation energy

-3.0477

eV/atom

Corrected total energy

-524.0680

Raw total energy

-495.9764

Electronic Structure

Indirect band gap

3.7794

Direct band gap

3.7794

DOS at Fermi level

0.0000

Total magnetisation

-0.0002

μB

Additional Information

Prototype ID

AB3C3D10_8_spg14

Decomposition

Pr3Ge3O10F

Computed at

2024-10-15 19:25:25.965296

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: agm020522607).

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…

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm020522607
data_agm020522607
_cell_length_a     11.84656
_cell_length_b     7.85603
_cell_length_c     12.77561
_cell_angle_alpha  59.48705
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1024.33002
_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 0.46693 0.25368 0.98445 1.00000
  Pr2 Pr 0.96693 0.74632 0.51555 1.00000
  Pr3 Pr 0.53307 0.74632 0.01555 1.00000
  Pr4 Pr 0.03307 0.25368 0.48445 1.00000
  Pr5 Pr 0.22963 0.40748 0.68737 1.00000
  Pr6 Pr 0.72963 0.59252 0.81263 1.00000
  Pr7 Pr 0.77037 0.59252 0.31263 1.00000
  Pr8 Pr 0.27037 0.40748 0.18737 1.00000
  Pr9 Pr 0.09678 0.19308 0.00811 1.00000
  Pr10 Pr 0.59678 0.80692 0.49189 1.00000
  Pr11 Pr 0.90322 0.80692 0.99189 1.00000
  Pr12 Pr 0.40322 0.19308 0.50811 1.00000
  Ge1 Ge 0.46171 0.71371 0.28870 1.00000
  Ge2 Ge 0.75471 0.11834 0.11326 1.00000
  Ge3 Ge 0.74529 0.11834 0.61326 1.00000
  Ge4 Ge 0.24529 0.88166 0.88674 1.00000
  Ge5 Ge 0.41418 0.71457 0.75838 1.00000
  Ge6 Ge 0.91418 0.28543 0.74162 1.00000
  Ge7 Ge 0.58582 0.28543 0.24162 1.00000
  Ge8 Ge 0.08582 0.71457 0.25838 1.00000
  Ge9 Ge 0.03829 0.71371 0.78870 1.00000
  Ge10 Ge 0.53829 0.28629 0.71130 1.00000
  Ge11 Ge 0.25471 0.88166 0.38674 1.00000
  Ge12 Ge 0.96171 0.28629 0.21130 1.00000
  O1 O 0.09007 0.34684 0.12952 1.00000
  O2 O 0.59007 0.65316 0.37048 1.00000
  O3 O 0.90993 0.65316 0.87048 1.00000
  O4 O 0.40993 0.34684 0.62952 1.00000
  O5 O 0.47660 0.89848 0.13362 1.00000
  O6 O 0.97660 0.10152 0.36638 1.00000
  O7 O 0.52340 0.10152 0.86638 1.00000
  O8 O 0.02340 0.89848 0.63362 1.00000
  O9 O 0.10645 0.50012 0.80835 1.00000
  O10 O 0.60645 0.49988 0.69165 1.00000
  O11 O 0.89355 0.49988 0.19165 1.00000
  O12 O 0.39355 0.50012 0.30835 1.00000
  O13 O 0.39661 0.80615 0.37967 1.00000
  O14 O 0.89661 0.19385 0.12033 1.00000
  O15 O 0.60339 0.19385 0.62033 1.00000
  O16 O 0.10339 0.80615 0.87967 1.00000
  O17 O 0.35672 0.48057 0.80547 1.00000
  O18 O 0.27309 0.10832 0.38033 1.00000
  O19 O 0.72691 0.89168 0.61967 1.00000
  O20 O 0.22691 0.10832 0.88033 1.00000
  O21 O 0.17527 0.71100 0.51254 1.00000
  O22 O 0.67527 0.28900 0.98746 1.00000
  O23 O 0.82473 0.28900 0.48746 1.00000
  O24 O 0.32473 0.71100 0.01254 1.00000
  O25 O 0.17920 0.89908 0.25830 1.00000
  O26 O 0.67920 0.10092 0.24170 1.00000
  O27 O 0.82080 0.10092 0.74170 1.00000
  O28 O 0.32080 0.89908 0.75830 1.00000
  O29 O 0.02655 0.35428 0.63560 1.00000
  O30 O 0.52655 0.64572 0.86440 1.00000
  O31 O 0.97345 0.64572 0.36440 1.00000
  O32 O 0.47345 0.35428 0.13560 1.00000
  O33 O 0.05170 0.85070 0.10378 1.00000
  O34 O 0.55170 0.14930 0.39622 1.00000
  O35 O 0.94830 0.14930 0.89622 1.00000
  O36 O 0.44830 0.85070 0.60378 1.00000
  O37 O 0.14328 0.48057 0.30547 1.00000
  O38 O 0.64328 0.51943 0.19453 1.00000
  O39 O 0.85672 0.51943 0.69453 1.00000
  O40 O 0.77309 0.89168 0.11967 1.00000
  F1 F 0.71633 0.74781 0.94023 1.00000
  F2 F 0.21633 0.25219 0.55977 1.00000
  F3 F 0.78367 0.74781 0.44023 1.00000
  F4 F 0.28367 0.25219 0.05977 1.00000

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