Al4Fe2CuP4(H8O13)2

Alexandria ALEX

Alex-ID: agm006227802 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

Al4Fe2CuP4(H8O13)2

Alex-ID

agm006227802

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

483.45

Å³

Cell a

7.6076

Cell b

7.7043

Cell c

9.8388

α angle

92.62

β angle

110.01

γ angle

113.99

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Al4Fe2CuP4(H8O13)2

4.00 · 7.5%

2.00 · 3.8%

1.00 · 1.9%

4.00 · 7.5%

16.00 · 30.2%

26.00 · 49.1%

Energy & Stability

Energy above hull

0.1406

eV/atom

Formation energy

-2.0384

eV/atom

Corrected total energy

-346.4907

Raw total energy

-322.7651

Electronic Structure

Indirect band gap

0.7007

Direct band gap

0.7170

DOS at Fermi level

-0.3972

Total magnetisation

10.8925

μB

Additional Information

Prototype ID

AB2C4D4E16F26_0_spg2

Decomposition

AlFePO5 AlPO4 Cu H2O

Computed at

2024-09-25 10:02:59.814627

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: agm006227802).

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 agm006227802
data_agm006227802
_cell_length_a     7.60761
_cell_length_b     7.70433
_cell_length_c     9.83876
_cell_angle_alpha  92.62069
_cell_angle_beta   110.00577
_cell_angle_gamma  113.99043
_cell_volume       483.44884
_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
  Al1 Al 0.04580 0.26240 0.25419 1.00000
  Al2 Al 0.95420 0.73760 0.74581 1.00000
  Al3 Al 0.55541 0.76248 0.72185 1.00000
  Al4 Al 0.44459 0.23752 0.27815 1.00000
  Fe1 Fe 0.26368 0.25701 0.74766 1.00000
  Fe2 Fe 0.73632 0.74299 0.25234 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
  P1 P 0.66898 0.34571 0.05354 1.00000
  P2 P 0.33102 0.65429 0.94646 1.00000
  P3 P 0.14310 0.82585 0.56629 1.00000
  P4 P 0.85690 0.17415 0.43371 1.00000
  H1 H 0.24871 0.62229 0.42069 1.00000
  H2 H 0.75129 0.37771 0.57931 1.00000
  H3 H 0.26344 0.14185 0.46009 1.00000
  H4 H 0.73656 0.85815 0.53991 1.00000
  H5 H 0.73232 0.96994 0.08245 1.00000
  H6 H 0.26768 0.03006 0.91755 1.00000
  H7 H 0.35518 0.43530 0.55920 1.00000
  H8 H 0.64482 0.56470 0.44080 1.00000
  H9 H 0.63380 0.43998 0.67037 1.00000
  H10 H 0.36620 0.56002 0.32963 1.00000
  H11 H 0.21000 0.87221 0.27534 1.00000
  H12 H 0.79000 0.12779 0.72466 1.00000
  H13 H 0.77557 0.66058 0.94262 1.00000
  H14 H 0.22443 0.33942 0.05738 1.00000
  H15 H 0.64866 0.13432 0.81377 1.00000
  H16 H 0.35134 0.86568 0.18623 1.00000
  O1 O 0.80467 0.74615 0.87167 1.00000
  O2 O 0.19533 0.25385 0.12833 1.00000
  O3 O 0.32101 0.76118 0.57467 1.00000
  O4 O 0.67899 0.23882 0.42533 1.00000
  O5 O 0.00900 0.76832 0.39306 1.00000
  O6 O 0.99100 0.23168 0.60694 1.00000
  O7 O 0.55178 0.27042 0.88281 1.00000
  O8 O 0.44822 0.72958 0.11719 1.00000
  O9 O 0.42901 0.47968 0.66726 1.00000
  O10 O 0.57099 0.52032 0.33274 1.00000
  O11 O 0.72859 0.56575 0.09197 1.00000
  O12 O 0.27141 0.43425 0.90803 1.00000
  O13 O 0.47767 0.77861 0.87534 1.00000
  O14 O 0.52233 0.22139 0.12466 1.00000
  O15 O 0.27072 0.21766 0.38031 1.00000
  O16 O 0.72928 0.78234 0.61969 1.00000
  O17 O 0.86844 0.98193 0.15058 1.00000
  O18 O 0.13156 0.01807 0.84942 1.00000
  O19 O 0.71061 0.05517 0.78121 1.00000
  O20 O 0.28939 0.94483 0.21879 1.00000
  O21 O 0.25817 0.05697 0.60689 1.00000
  O22 O 0.74183 0.94303 0.39311 1.00000
  O23 O 0.86561 0.31434 0.10374 1.00000
  O24 O 0.13439 0.68566 0.89626 1.00000
  O25 O 0.22566 0.53663 0.32860 1.00000
  O26 O 0.77434 0.46337 0.67140 1.00000

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