KGaCu(PO4)2

Alexandria ALEX

Alex-ID: agm010929341 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula

KGaCu(PO4)2

Alex-ID

agm010929341

Elements

Sites

Space group

P2_1/c (#14)

Crystal system

monoclinic

Volume

682.60

Å³

Cell a

14.1341

Cell b

5.0767

Cell c

9.6916

α angle

78.98

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

KGaCu(PO4)2

4.00 · 7.7%

8.00 · 15.4%

32.00 · 61.5%

Energy & Stability

Energy above hull

0.0075

eV/atom

Formation energy

-2.3713

eV/atom

Corrected total energy

-358.4170

Raw total energy

-335.9437

Electronic Structure

Indirect band gap

0.5846

Direct band gap

0.6022

DOS at Fermi level

-0.3697

Total magnetisation

3.9970

μB

Additional Information

Prototype ID

ABCD2E8_9_spg14

Decomposition

KCuPO4 GaPO4

Computed at

2024-08-24 23:51:33.215213

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: agm010929341).

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 agm010929341
data_agm010929341
_cell_length_a     14.13409
_cell_length_b     5.07673
_cell_length_c     9.69163
_cell_angle_alpha  78.97898
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       682.59687
_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 0.17156 0.31027 0.79797 1.00000
  K2 K 0.67156 0.68973 0.70203 1.00000
  K3 K 0.82844 0.68973 0.20203 1.00000
  K4 K 0.32844 0.31027 0.29797 1.00000
  Ga1 Ga 0.37086 0.75537 0.61363 1.00000
  Ga2 Ga 0.87086 0.24463 0.88637 1.00000
  Ga3 Ga 0.62914 0.24463 0.38637 1.00000
  Ga4 Ga 0.12914 0.75537 0.11363 1.00000
  Cu1 Cu 0.45479 0.25907 0.95166 1.00000
  Cu2 Cu 0.95479 0.74093 0.54834 1.00000
  Cu3 Cu 0.54521 0.74093 0.04834 1.00000
  Cu4 Cu 0.04521 0.25907 0.45166 1.00000
  P1 P 0.32704 0.75951 0.95495 1.00000
  P2 P 0.82704 0.24049 0.54505 1.00000
  P3 P 0.67296 0.24049 0.04505 1.00000
  P4 P 0.17296 0.75951 0.45495 1.00000
  P5 P 0.49064 0.22182 0.66862 1.00000
  P6 P 0.99064 0.77818 0.83138 1.00000
  P7 P 0.50936 0.77818 0.33138 1.00000
  P8 P 0.00936 0.22182 0.16862 1.00000
  O1 O 0.41703 0.79079 0.41291 1.00000
  O2 O 0.91703 0.20921 0.08709 1.00000
  O3 O 0.58297 0.20921 0.58709 1.00000
  O4 O 0.08297 0.79079 0.91291 1.00000
  O5 O 0.40189 0.12142 0.59811 1.00000
  O6 O 0.90189 0.87858 0.90189 1.00000
  O7 O 0.59811 0.87858 0.40189 1.00000
  O8 O 0.09811 0.12142 0.09811 1.00000
  O9 O 0.33567 0.05847 0.96627 1.00000
  O10 O 0.83567 0.94153 0.53373 1.00000
  O11 O 0.66433 0.94153 0.03373 1.00000
  O12 O 0.16433 0.05847 0.46627 1.00000
  O13 O 0.30948 0.71872 0.80325 1.00000
  O14 O 0.80948 0.28128 0.69675 1.00000
  O15 O 0.69052 0.28128 0.19675 1.00000
  O16 O 0.19052 0.71872 0.30325 1.00000
  O17 O 0.50614 0.05332 0.81827 1.00000
  O18 O 0.00614 0.94668 0.68173 1.00000
  O19 O 0.49386 0.94668 0.18173 1.00000
  O20 O 0.99386 0.05332 0.31827 1.00000
  O21 O 0.47013 0.51844 0.68296 1.00000
  O22 O 0.97013 0.48156 0.81704 1.00000
  O23 O 0.52987 0.48156 0.31704 1.00000
  O24 O 0.02987 0.51844 0.18296 1.00000
  O25 O 0.41536 0.58845 0.02069 1.00000
  O26 O 0.91536 0.41155 0.47931 1.00000
  O27 O 0.58464 0.41155 0.97931 1.00000
  O28 O 0.08464 0.58845 0.52069 1.00000
  O29 O 0.25684 0.63260 0.54943 1.00000
  O30 O 0.75684 0.36740 0.95057 1.00000
  O31 O 0.74316 0.36740 0.45057 1.00000
  O32 O 0.24316 0.63260 0.04943 1.00000

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