CuP2H8(OF3)4

Alexandria ALEX

Alex-ID: agm006303663 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

CuP2H8(OF3)4

Alex-ID

agm006303663

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

296.50

Å³

Cell a

5.0925

Cell b

8.2417

Cell c

8.1395

α angle

108.66

β angle

110.98

γ angle

93.24

Composition

Element Composition (atomic fraction)

Composition Info

Formula

CuP2H8(OF3)4

1.00 · 3.7%

2.00 · 7.4%

8.00 · 29.6%

4.00 · 14.8%

12.00 · 44.4%

Energy & Stability

Energy above hull

0.0052

eV/atom

Formation energy

-2.1516

eV/atom

Corrected total energy

-135.8701

Raw total energy

-133.0610

Electronic Structure

Indirect band gap

1.1938

Direct band gap

1.2072

DOS at Fermi level

-0.0163

Total magnetisation

1.0000

μB

Additional Information

Prototype ID

AB2C4D8E12_5_spg2

Decomposition

PH3OF6 PH2O2F3 CuF2 H3OF

Computed at

2025-01-08 06:28:16

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: agm006303663).

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 agm006303663
data_agm006303663
_cell_length_a     5.09252
_cell_length_b     8.24174
_cell_length_c     8.13950
_cell_angle_alpha  108.66447
_cell_angle_beta   110.97604
_cell_angle_gamma  93.24491
_cell_volume       296.49861
_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
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
  P1 P 0.69978 0.67003 0.33594 1.00000
  P2 P 0.30022 0.32997 0.66406 1.00000
  H1 H 0.55024 0.01316 0.74570 1.00000
  H2 H 0.60063 0.81802 0.69064 1.00000
  H3 H 0.06294 0.67586 0.86139 1.00000
  H4 H 0.92146 0.69959 0.01196 1.00000
  H5 H 0.07854 0.30041 0.98804 1.00000
  H6 H 0.93706 0.32414 0.13861 1.00000
  H7 H 0.39937 0.18198 0.30936 1.00000
  H8 H 0.44976 0.98684 0.25430 1.00000
  O1 O 0.61701 0.92299 0.79879 1.00000
  O2 O 0.04897 0.76011 0.97394 1.00000
  O3 O 0.95103 0.23989 0.02606 1.00000
  O4 O 0.38299 0.07701 0.20121 1.00000
  F1 F 0.59498 0.86024 0.38552 1.00000
  F2 F 0.03002 0.77010 0.45231 1.00000
  F3 F 0.70769 0.68737 0.14121 1.00000
  F4 F 0.68705 0.65717 0.53145 1.00000
  F5 F 0.20051 0.51909 0.71241 1.00000
  F6 F 0.36667 0.57162 0.22028 1.00000
  F7 F 0.63333 0.42838 0.77972 1.00000
  F8 F 0.79949 0.48091 0.28759 1.00000
  F9 F 0.31295 0.34283 0.46855 1.00000
  F10 F 0.29231 0.31263 0.85879 1.00000
  F11 F 0.96998 0.22990 0.54769 1.00000
  F12 F 0.40502 0.13976 0.61448 1.00000

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