K3Gd(PO4)2

Alexandria ALEX

Alex-ID: agm005281096 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula

K3Gd(PO4)2

Alex-ID

agm005281096

Elements

Sites

Space group

P2_1/m (#11)

Crystal system

monoclinic

Volume

411.68

Å³

Cell a

5.7244

Cell b

7.5404

Cell c

9.5394

α angle

88.86

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

K3Gd(PO4)2

6.00 · 21.4%

2.00 · 7.1%

4.00 · 14.3%

16.00 · 57.1%

Energy & Stability

Energy above hull

0.0000

eV/atom

Formation energy

-2.9757

eV/atom

Corrected total energy

-219.0663

Raw total energy

-207.8297

Electronic Structure

Indirect band gap

2.8808

Direct band gap

2.8808

DOS at Fermi level

0.0000

Total magnetisation

13.9219

μB

Additional Information

Prototype ID

AB2C3D8_67_spg11

Decomposition

K3Gd(PO4)2

Computed at

2022-12-13 02:31:35.021861

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: agm005281096).

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 agm005281096
data_agm005281096
_cell_length_a     5.72437
_cell_length_b     7.54044
_cell_length_c     9.53943
_cell_angle_alpha  88.86378
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       411.68188
_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
  K1 K 0.75000 0.64091 0.58841 1.00000
  K2 K 0.25000 0.35909 0.41159 1.00000
  K3 K 0.75000 0.49632 0.19157 1.00000
  K4 K 0.25000 0.50368 0.80843 1.00000
  K5 K 0.25000 0.79590 0.08317 1.00000
  K6 K 0.75000 0.20410 0.91683 1.00000
  Gd1 Gd 0.75000 0.99430 0.28865 1.00000
  Gd2 Gd 0.25000 0.00570 0.71135 1.00000
  P1 P 0.75000 0.77058 0.91098 1.00000
  P2 P 0.25000 0.22942 0.08902 1.00000
  P3 P 0.75000 0.18683 0.57186 1.00000
  P4 P 0.25000 0.81317 0.42814 1.00000
  O1 O 0.75000 0.82556 0.06787 1.00000
  O2 O 0.25000 0.17444 0.93213 1.00000
  O3 O 0.75000 0.56741 0.89748 1.00000
  O4 O 0.25000 0.43259 0.10252 1.00000
  O5 O 0.02761 0.15079 0.16284 1.00000
  O6 O 0.52761 0.84921 0.83716 1.00000
  O7 O 0.97239 0.84921 0.83716 1.00000
  O8 O 0.47239 0.15079 0.16284 1.00000
  O9 O 0.75000 0.28514 0.42604 1.00000
  O10 O 0.25000 0.71486 0.57396 1.00000
  O11 O 0.52811 0.23731 0.65768 1.00000
  O12 O 0.02811 0.76269 0.34232 1.00000
  O13 O 0.47189 0.76269 0.34232 1.00000
  O14 O 0.97189 0.23731 0.65768 1.00000
  O15 O 0.75000 0.98596 0.54031 1.00000
  O16 O 0.25000 0.01404 0.45969 1.00000

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