LaPr3Zr4(GeO9)2

Alexandria ALEX

Alex-ID: agm010873673 · Space group: P2_1 (#4)

Alexandria Database API

Basic Information

Formula

LaPr3Zr4(GeO9)2

Alex-ID

agm010873673

Elements

Sites

Space group

P2_1 (#4)

Crystal system

monoclinic

Volume

832.59

Å³

Cell a

5.2672

Cell b

12.0265

Cell c

13.2309

α angle

90.00

β angle

96.59

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

LaPr3Zr4(GeO9)2

2.00 · 3.6%

6.00 · 10.7%

8.00 · 14.3%

4.00 · 7.1%

36.00 · 64.3%

Energy & Stability

Energy above hull

0.0089

eV/atom

Formation energy

-3.5000

eV/atom

Corrected total energy

-499.9097

Raw total energy

-474.6273

Electronic Structure

Indirect band gap

4.3937

Direct band gap

4.4346

DOS at Fermi level

0.0000

Total magnetisation

0.0006

μB

Additional Information

Prototype ID

AB2C3D4E18_0_spg4

Decomposition

LaPrZr2O7 Pr2Ge2O7 ZrO2

Computed at

2025-01-15 10:54:29

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: agm010873673).

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 agm010873673
data_agm010873673
_cell_length_a     5.26720
_cell_length_b     12.02649
_cell_length_c     13.23091
_cell_angle_alpha  90.00000
_cell_angle_beta   96.58532
_cell_angle_gamma  90.00000
_cell_volume       832.59396
_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
  La1 La 0.30524 0.36188 0.93142 1.00000
  La2 La 0.69476 0.86188 0.06858 1.00000
  Pr1 Pr 0.19461 0.63994 0.06810 1.00000
  Pr2 Pr 0.80539 0.13994 0.93190 1.00000
  Pr3 Pr 0.23021 0.36346 0.57635 1.00000
  Pr4 Pr 0.76979 0.86346 0.42365 1.00000
  Pr5 Pr 0.26954 0.63635 0.42289 1.00000
  Pr6 Pr 0.73046 0.13635 0.57711 1.00000
  Zr1 Zr 0.44875 0.16095 0.15004 1.00000
  Zr2 Zr 0.55125 0.66095 0.84996 1.00000
  Zr3 Zr 0.05087 0.83939 0.84958 1.00000
  Zr4 Zr 0.94913 0.33939 0.15042 1.00000
  Zr5 Zr 0.08702 0.15983 0.36190 1.00000
  Zr6 Zr 0.91298 0.65983 0.63810 1.00000
  Zr7 Zr 0.41280 0.83942 0.63810 1.00000
  Zr8 Zr 0.58720 0.33942 0.36190 1.00000
  Ge1 Ge 0.81396 0.40104 0.75154 1.00000
  Ge2 Ge 0.18604 0.90104 0.24846 1.00000
  Ge3 Ge 0.68622 0.59859 0.24750 1.00000
  Ge4 Ge 0.31378 0.09859 0.75250 1.00000
  O1 O 0.24985 0.15910 0.86852 1.00000
  O2 O 0.75015 0.65910 0.13148 1.00000
  O3 O 0.24708 0.83942 0.13249 1.00000
  O4 O 0.75292 0.33942 0.86751 1.00000
  O5 O 0.41528 0.21589 0.44884 1.00000
  O6 O 0.58472 0.71589 0.55116 1.00000
  O7 O 0.08459 0.78346 0.55120 1.00000
  O8 O 0.91541 0.28346 0.44880 1.00000
  O9 O 0.58913 0.05004 0.06322 1.00000
  O10 O 0.41087 0.55004 0.93678 1.00000
  O11 O 0.91247 0.95140 0.93533 1.00000
  O12 O 0.08753 0.45140 0.06467 1.00000
  O13 O 0.15155 0.40062 0.75165 1.00000
  O14 O 0.84845 0.90062 0.24835 1.00000
  O15 O 0.34827 0.60077 0.24664 1.00000
  O16 O 0.65173 0.10077 0.75336 1.00000
  O17 O 0.27293 0.04946 0.25544 1.00000
  O18 O 0.72707 0.54946 0.74456 1.00000
  O19 O 0.22865 0.95001 0.74433 1.00000
  O20 O 0.77135 0.45001 0.25567 1.00000
  O21 O 0.11942 0.21543 0.06376 1.00000
  O22 O 0.88058 0.71543 0.93624 1.00000
  O23 O 0.37939 0.78416 0.93656 1.00000
  O24 O 0.62061 0.28416 0.06344 1.00000
  O25 O 0.93765 0.04507 0.44166 1.00000
  O26 O 0.06235 0.54507 0.55834 1.00000
  O27 O 0.56340 0.95472 0.55921 1.00000
  O28 O 0.43660 0.45472 0.44079 1.00000
  O29 O 0.17389 0.16596 0.64124 1.00000
  O30 O 0.82611 0.66596 0.35876 1.00000
  O31 O 0.32643 0.83383 0.35958 1.00000
  O32 O 0.67357 0.33383 0.64042 1.00000
  O33 O 0.26904 0.28684 0.25597 1.00000
  O34 O 0.73096 0.78684 0.74403 1.00000
  O35 O 0.23124 0.71276 0.74389 1.00000
  O36 O 0.76876 0.21276 0.25611 1.00000

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