Pr3ErHf4(GeO9)2

Alexandria ALEX

Alex-ID: agm010867775 · Space group: P2_1 (#4)

Alexandria Database API

Basic Information

Formula

Pr3ErHf4(GeO9)2

Alex-ID

agm010867775

Elements

Sites

Space group

P2_1 (#4)

Crystal system

monoclinic

Volume

798.48

Å³

Cell a

5.1990

Cell b

11.8347

Cell c

13.0525

α angle

90.00

β angle

96.16

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Pr3ErHf4(GeO9)2

6.00 · 10.7%

2.00 · 3.6%

8.00 · 14.3%

4.00 · 7.1%

36.00 · 64.3%

Energy & Stability

Energy above hull

0.0209

eV/atom

Formation energy

-3.5919

eV/atom

Corrected total energy

-515.5663

Raw total energy

-490.2838

Electronic Structure

Indirect band gap

4.3191

Direct band gap

4.3382

DOS at Fermi level

0.0000

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB2C3D4E18_0_spg4

Decomposition

Pr2Hf2O7 Er2Ge2O7 Pr2Ge2O7 HfO2

Computed at

2025-03-01 19:54:29

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: agm010867775).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm010867775
data_agm010867775
_cell_length_a     5.19905
_cell_length_b     11.83473
_cell_length_c     13.05252
_cell_angle_alpha  90.00000
_cell_angle_beta   96.15663
_cell_angle_gamma  90.00000
_cell_volume       798.48041
_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 0.19800 0.63715 0.06525 1.00000
  Pr2 Pr 0.80200 0.13715 0.93475 1.00000
  Pr3 Pr 0.23096 0.36526 0.57899 1.00000
  Pr4 Pr 0.76904 0.86526 0.42101 1.00000
  Pr5 Pr 0.27002 0.63643 0.42392 1.00000
  Pr6 Pr 0.72998 0.13643 0.57608 1.00000
  Er1 Er 0.32500 0.36296 0.93222 1.00000
  Er2 Er 0.67500 0.86296 0.06778 1.00000
  Hf1 Hf 0.44608 0.16090 0.14946 1.00000
  Hf2 Hf 0.55392 0.66090 0.85054 1.00000
  Hf3 Hf 0.05233 0.83805 0.85438 1.00000
  Hf4 Hf 0.94767 0.33805 0.14562 1.00000
  Hf5 Hf 0.08756 0.16432 0.35897 1.00000
  Hf6 Hf 0.91244 0.66432 0.64103 1.00000
  Hf7 Hf 0.41222 0.84014 0.64102 1.00000
  Hf8 Hf 0.58778 0.34014 0.35898 1.00000
  Ge1 Ge 0.81240 0.40111 0.75683 1.00000
  Ge2 Ge 0.18760 0.90111 0.24317 1.00000
  Ge3 Ge 0.68381 0.60054 0.24472 1.00000
  Ge4 Ge 0.31619 0.10054 0.75528 1.00000
  O1 O 0.25207 0.16512 0.87209 1.00000
  O2 O 0.74793 0.66512 0.12791 1.00000
  O3 O 0.28437 0.83847 0.13168 1.00000
  O4 O 0.71563 0.33847 0.86832 1.00000
  O5 O 0.41807 0.21629 0.44459 1.00000
  O6 O 0.58193 0.71629 0.55541 1.00000
  O7 O 0.08172 0.78782 0.55527 1.00000
  O8 O 0.91828 0.28782 0.44473 1.00000
  O9 O 0.57771 0.04335 0.06612 1.00000
  O10 O 0.42229 0.54335 0.93388 1.00000
  O11 O 0.90487 0.94391 0.94476 1.00000
  O12 O 0.09513 0.44391 0.05524 1.00000
  O13 O 0.15477 0.39583 0.76504 1.00000
  O14 O 0.84523 0.89583 0.23496 1.00000
  O15 O 0.34234 0.59804 0.24509 1.00000
  O16 O 0.65766 0.09804 0.75491 1.00000
  O17 O 0.26972 0.05272 0.25442 1.00000
  O18 O 0.73028 0.55272 0.74558 1.00000
  O19 O 0.22729 0.94934 0.74922 1.00000
  O20 O 0.77271 0.44934 0.25078 1.00000
  O21 O 0.11358 0.21031 0.06638 1.00000
  O22 O 0.88642 0.71031 0.93362 1.00000
  O23 O 0.38834 0.78493 0.93859 1.00000
  O24 O 0.61166 0.28493 0.06141 1.00000
  O25 O 0.93648 0.04743 0.43714 1.00000
  O26 O 0.06352 0.54743 0.56286 1.00000
  O27 O 0.55905 0.95442 0.55908 1.00000
  O28 O 0.44095 0.45442 0.44092 1.00000
  O29 O 0.18148 0.16564 0.64045 1.00000
  O30 O 0.81852 0.66564 0.35955 1.00000
  O31 O 0.31465 0.83644 0.35967 1.00000
  O32 O 0.68535 0.33644 0.64033 1.00000
  O33 O 0.26742 0.28997 0.25360 1.00000
  O34 O 0.73258 0.78997 0.74640 1.00000
  O35 O 0.23234 0.71308 0.74669 1.00000
  O36 O 0.76766 0.21308 0.25331 1.00000

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