K2MgZn4P4(HO8)2

Alexandria ALEX

Alex-ID: agm005250080 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

K2MgZn4P4(HO8)2

Alex-ID

agm005250080

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

433.54

Å³

Cell a

5.4244

Cell b

9.1421

Cell c

9.6079

α angle

96.92

β angle

101.67

γ angle

108.54

Composition

Element Composition (atomic fraction)

Composition Info

Formula

K2MgZn4P4(HO8)2

2.00 · 6.9%

1.00 · 3.4%

4.00 · 13.8%

2.00 · 6.9%

16.00 · 55.2%

Energy & Stability

Energy above hull

0.1760

eV/atom

Formation energy

-2.2308

eV/atom

Corrected total energy

-181.0558

Raw total energy

-169.8191

Electronic Structure

Indirect band gap

1.1327

Direct band gap

1.7587

DOS at Fermi level

-0.0169

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB2C2D4E4F16_2_spg2

Decomposition

KZn2P2HO8 KMg2P2HO8 Zn

Computed at

2024-10-04 20:50:20

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: agm005250080).

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 agm005250080
data_agm005250080
_cell_length_a     5.42440
_cell_length_b     9.14207
_cell_length_c     9.60786
_cell_angle_alpha  96.91536
_cell_angle_beta   101.67130
_cell_angle_gamma  108.54179
_cell_volume       433.53975
_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 0.40240 0.68200 0.68961 1.00000
  K2 K 0.59760 0.31800 0.31039 1.00000
  Mg1 Mg 0.50000 0.00000 0.50000 1.00000
  Zn1 Zn 0.21561 0.61554 0.22969 1.00000
  Zn2 Zn 0.78439 0.38446 0.77031 1.00000
  Zn3 Zn 0.69169 0.88761 0.11270 1.00000
  Zn4 Zn 0.30831 0.11239 0.88730 1.00000
  P1 P 0.08677 0.75836 0.94968 1.00000
  P2 P 0.91323 0.24164 0.05032 1.00000
  P3 P 0.84085 0.74188 0.39076 1.00000
  P4 P 0.15915 0.25812 0.60924 1.00000
  H1 H 0.96847 0.91106 0.60090 1.00000
  H2 H 0.03153 0.08894 0.39910 1.00000
  O1 O 0.97335 0.40052 0.14967 1.00000
  O2 O 0.02664 0.59948 0.85033 1.00000
  O3 O 0.29216 0.76851 0.09872 1.00000
  O4 O 0.70784 0.23149 0.90128 1.00000
  O5 O 0.75513 0.11080 0.12056 1.00000
  O6 O 0.24487 0.88920 0.87944 1.00000
  O7 O 0.82571 0.77601 0.97594 1.00000
  O8 O 0.17429 0.22399 0.02406 1.00000
  O9 O 0.56779 0.60924 0.32718 1.00000
  O10 O 0.43221 0.39076 0.67282 1.00000
  O11 O 0.87263 0.88669 0.31732 1.00000
  O12 O 0.12737 0.11331 0.68268 1.00000
  O13 O 0.07065 0.67680 0.39238 1.00000
  O14 O 0.92935 0.32320 0.60762 1.00000
  O15 O 0.85161 0.79866 0.55801 1.00000
  O16 O 0.14839 0.20134 0.44199 1.00000

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