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CuPH6CI3

Alexandria ALEX

Alex-ID: agm007377717 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
CuPH6CI3
Alex-ID
agm007377717
Elements
5
Sites
24
Space group
P1 (#1)
Crystal system
triclinic
Volume
495.19
ų
Cell a
5.6585
Å
Cell b
8.8483
Å
Cell c
9.8904
Å
α angle
90.31
°
β angle
90.02
°
γ angle
89.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CuPH6CI3
Cu
2.00 · 8.3%
P
2.00 · 8.3%
H
12.00 · 50.0%
C
2.00 · 8.3%
I
6.00 · 25.0%

Energy & Stability

Energy above hull
0.0348
eV/atom
Formation energy
-0.2024
eV/atom
Corrected total energy
-90.6214
eV
Raw total energy
-90.6214
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0138
eV
DOS at Fermi level
9.4996
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD3E6_46_spg1

Decomposition

Cu3P15I2 PI3 PH4I Cu3I4 H4C

Computed at

2024-04-07 10:42:31

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: agm007377717).

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

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm007377717
data_agm007377717
_cell_length_a     5.65851
_cell_length_b     8.84833
_cell_length_c     9.89036
_cell_angle_alpha  90.30634
_cell_angle_beta   90.01688
_cell_angle_gamma  89.84369
_cell_volume       495.18521
_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 0.00038 0.00874 0.47442 1.00000
  Cu2 Cu 0.99971 0.49099 0.01879 1.00000
  P1 P 0.50777 0.94263 0.04232 1.00000
  P2 P 0.50032 0.49004 0.41879 1.00000
  H1 H 0.51230 0.16927 0.91468 1.00000
  H2 H 0.65053 0.01553 0.82470 1.00000
  H3 H 0.33401 0.02621 0.83551 1.00000
  H4 H 0.71539 0.97419 0.11588 1.00000
  H5 H 0.31831 0.98689 0.12646 1.00000
  H6 H 0.49463 0.78381 0.02276 1.00000
  H7 H 0.49716 0.43890 0.65515 1.00000
  H8 H 0.65758 0.60829 0.61691 1.00000
  H9 H 0.33984 0.60968 0.61565 1.00000
  H10 H 0.70059 0.40196 0.38480 1.00000
  H11 H 0.29933 0.40432 0.38272 1.00000
  H12 H 0.50313 0.61909 0.33678 1.00000
  C1 C 0.50058 0.04854 0.88870 1.00000
  C2 C 0.49853 0.54200 0.59405 1.00000
  I1 I 0.50068 0.01425 0.47042 1.00000
  I2 I 0.49956 0.48444 0.02360 1.00000
  I3 I 0.99857 0.71849 0.86735 1.00000
  I4 I 0.00042 0.26427 0.17238 1.00000
  I5 I 0.99990 0.22863 0.63350 1.00000
  I6 I 0.00177 0.77622 0.32829 1.00000
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