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CuAsH3O5

Alexandria ALEX

Alex-ID: agm005237097 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
CuAsH3O5
Alex-ID
agm005237097
Elements
4
Sites
80
Space group
P-1 (#2)
Crystal system
triclinic
Volume
852.87
ų
Cell a
6.5229
Å
Cell b
8.1982
Å
Cell c
16.0958
Å
α angle
85.89
°
β angle
85.80
°
γ angle
84.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CuAsH3O5
Cu
8.00 · 10.0%
As
8.00 · 10.0%
H
24.00 · 30.0%
O
40.00 · 50.0%

Energy & Stability

Energy above hull
0.0061
eV/atom
Formation energy
-1.3580
eV/atom
Corrected total energy
-455.1954
eV
Raw total energy
-427.1038
eV

Electronic Structure

Indirect band gap
0.0848
eV
Direct band gap
0.0848
eV
DOS at Fermi level
9.2613
Total magnetisation
-0.2750
μB

Additional Information

Prototype ID

ABC3D5_33_spg2

Decomposition

Cu3(AsO4)2 As3(HO2)5 H2O

Computed at

2023-04-29 14:34:12.952833

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: agm005237097).

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 agm005237097
data_agm005237097
_cell_length_a     6.52287
_cell_length_b     8.19817
_cell_length_c     16.09582
_cell_angle_alpha  85.89245
_cell_angle_beta   85.80312
_cell_angle_gamma  84.65637
_cell_volume       852.87234
_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 0.63328 0.63694 0.95905 1.00000
  Cu2 Cu 0.36672 0.36306 0.04095 1.00000
  Cu3 Cu 0.11664 0.14150 0.55026 1.00000
  Cu4 Cu 0.88336 0.85850 0.44974 1.00000
  Cu5 Cu 0.62091 0.58935 0.55884 1.00000
  Cu6 Cu 0.37909 0.41065 0.44116 1.00000
  Cu7 Cu 0.13983 0.08509 0.93440 1.00000
  Cu8 Cu 0.86017 0.91491 0.06560 1.00000
  As1 As 0.09535 0.55362 0.59988 1.00000
  As2 As 0.90465 0.44638 0.40012 1.00000
  As3 As 0.13166 0.63433 0.90925 1.00000
  As4 As 0.86834 0.36567 0.09075 1.00000
  As5 As 0.61489 0.14178 0.59365 1.00000
  As6 As 0.38511 0.85822 0.40635 1.00000
  As7 As 0.63792 0.02649 0.89740 1.00000
  As8 As 0.36208 0.97351 0.10260 1.00000
  H1 H 0.11335 0.61900 0.73809 1.00000
  H2 H 0.88665 0.38100 0.26191 1.00000
  H3 H 0.35686 0.82343 0.86065 1.00000
  H4 H 0.64314 0.17657 0.13935 1.00000
  H5 H 0.81197 0.33753 0.64096 1.00000
  H6 H 0.18803 0.66247 0.35904 1.00000
  H7 H 0.64861 0.07376 0.75204 1.00000
  H8 H 0.35139 0.92624 0.24796 1.00000
  H9 H 0.65984 0.38550 0.79741 1.00000
  H10 H 0.34016 0.61450 0.20259 1.00000
  H11 H 0.82791 0.50496 0.81176 1.00000
  H12 H 0.17209 0.49504 0.18824 1.00000
  H13 H 0.11782 0.89274 0.66361 1.00000
  H14 H 0.88218 0.10726 0.33639 1.00000
  H15 H 0.29010 0.01111 0.67612 1.00000
  H16 H 0.70990 0.98889 0.32388 1.00000
  H17 H 0.61499 0.61661 0.71845 1.00000
  H18 H 0.38501 0.38339 0.28155 1.00000
  H19 H 0.58358 0.80202 0.67097 1.00000
  H20 H 0.41642 0.19798 0.32903 1.00000
  H21 H 0.00928 0.16971 0.79440 1.00000
  H22 H 0.99072 0.83029 0.20560 1.00000
  H23 H 0.12166 0.31925 0.82551 1.00000
  H24 H 0.87834 0.68075 0.17449 1.00000
  O1 O 0.03543 0.36643 0.64086 1.00000
  O2 O 0.96457 0.63357 0.35914 1.00000
  O3 O 0.90604 0.65703 0.54023 1.00000
  O4 O 0.09396 0.34297 0.45977 1.00000
  O5 O 0.32718 0.55189 0.54012 1.00000
  O6 O 0.67282 0.44811 0.45988 1.00000
  O7 O 0.08688 0.51853 0.82942 1.00000
  O8 O 0.91312 0.48147 0.17058 1.00000
  O9 O 0.91917 0.67569 0.97621 1.00000
  O10 O 0.08083 0.32431 0.02379 1.00000
  O11 O 0.34455 0.56548 0.96549 1.00000
  O12 O 0.65545 0.43452 0.03451 1.00000
  O13 O 0.41154 0.17924 0.53087 1.00000
  O14 O 0.58846 0.82076 0.46913 1.00000
  O15 O 0.83759 0.07834 0.53646 1.00000
  O16 O 0.16241 0.92166 0.46354 1.00000
  O17 O 0.55540 0.00969 0.67820 1.00000
  O18 O 0.44460 0.99031 0.32180 1.00000
  O19 O 0.59397 0.82897 0.87721 1.00000
  O20 O 0.40603 0.17103 0.12279 1.00000
  O21 O 0.42567 0.13931 0.93942 1.00000
  O22 O 0.57433 0.86069 0.06058 1.00000
  O23 O 0.84168 0.04872 0.95774 1.00000
  O24 O 0.15832 0.95128 0.04226 1.00000
  O25 O 0.10343 0.68355 0.68177 1.00000
  O26 O 0.89657 0.31645 0.31823 1.00000
  O27 O 0.20022 0.82339 0.86048 1.00000
  O28 O 0.79978 0.17661 0.13952 1.00000
  O29 O 0.65456 0.32713 0.63765 1.00000
  O30 O 0.34544 0.67287 0.36235 1.00000
  O31 O 0.71605 0.12331 0.80079 1.00000
  O32 O 0.28395 0.87669 0.19921 1.00000
  O33 O 0.67861 0.50133 0.80354 1.00000
  O34 O 0.32139 0.49867 0.19646 1.00000
  O35 O 0.14400 0.01074 0.66058 1.00000
  O36 O 0.85600 0.98926 0.33942 1.00000
  O37 O 0.56429 0.68295 0.66750 1.00000
  O38 O 0.43571 0.31705 0.33250 1.00000
  O39 O 0.12954 0.19600 0.82293 1.00000
  O40 O 0.87046 0.80400 0.17707 1.00000
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