CuAs2H3OF13
Alexandria ALEXAlex-ID: agm005257935 · Space group: Pnma (#62)
Basic Information
Formula
CuAs2H3OF13
Alex-ID
agm005257935
Elements
5
Sites
80
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
1,036.26
ų
Cell a
13.9081
Å
Cell b
7.0590
Å
Cell c
10.5550
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
CuAs2H3OF13
Cu
4.00 · 5.0%
As
8.00 · 10.0%
H
12.00 · 15.0%
O
4.00 · 5.0%
F
52.00 · 65.0%
Energy & Stability
Energy above hull
0.0028
eV/atom
Formation energy
-2.1621
eV/atom
Corrected total energy
-359.3815
eV
Raw total energy
-356.5723
eV
Electronic Structure
Indirect band gap
0.5145
eV
Direct band gap
0.5145
eV
DOS at Fermi level
-0.1163
Total magnetisation
4.0079
μB
Additional Information
Prototype ID
ABC2D3E13_1_spg62
Decomposition
CuAsF7 AsH3OF6
Computed at
2024-10-19 07:32:57
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: agm005257935).
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 agm005257935
data_agm005257935
_cell_length_a 13.90811
_cell_length_b 7.05897
_cell_length_c 10.55498
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1036.25517
_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
Cu2 Cu 0.50000 0.50000 0.50000 1.00000
Cu3 Cu 0.00000 0.50000 0.00000 1.00000
Cu4 Cu 0.50000 0.00000 0.50000 1.00000
As1 As 0.15735 0.25000 0.74992 1.00000
As2 As 0.65735 0.25000 0.75008 1.00000
As3 As 0.84265 0.75000 0.25008 1.00000
As4 As 0.34265 0.75000 0.24992 1.00000
As5 As 0.91639 0.75000 0.72270 1.00000
As6 As 0.41639 0.75000 0.77730 1.00000
As7 As 0.08361 0.25000 0.27730 1.00000
As8 As 0.58361 0.25000 0.22270 1.00000
H1 H 0.17183 0.63014 0.57252 1.00000
H2 H 0.67183 0.86986 0.92748 1.00000
H3 H 0.82817 0.13014 0.42748 1.00000
H4 H 0.32817 0.36986 0.07252 1.00000
H5 H 0.82817 0.36986 0.42748 1.00000
H6 H 0.32817 0.13014 0.07252 1.00000
H7 H 0.17183 0.86986 0.57252 1.00000
H8 H 0.67183 0.63014 0.92748 1.00000
H9 H 0.18699 0.75000 0.43382 1.00000
H10 H 0.68699 0.75000 0.06618 1.00000
H11 H 0.81301 0.25000 0.56618 1.00000
H12 H 0.31301 0.25000 0.93382 1.00000
O1 O 0.19020 0.75000 0.52888 1.00000
O2 O 0.69020 0.75000 0.97112 1.00000
O3 O 0.80980 0.25000 0.47112 1.00000
O4 O 0.30980 0.25000 0.02888 1.00000
F1 F 0.91552 0.92926 0.85113 1.00000
F2 F 0.41552 0.57074 0.64887 1.00000
F3 F 0.08448 0.42926 0.14887 1.00000
F4 F 0.58448 0.07074 0.35113 1.00000
F5 F 0.08448 0.07074 0.14887 1.00000
F6 F 0.58448 0.42926 0.35113 1.00000
F7 F 0.91552 0.57074 0.85113 1.00000
F8 F 0.41552 0.92926 0.64887 1.00000
F9 F 0.13808 0.07212 0.86676 1.00000
F10 F 0.63808 0.42788 0.63324 1.00000
F11 F 0.86192 0.57212 0.13324 1.00000
F12 F 0.36192 0.92788 0.36676 1.00000
F13 F 0.86192 0.92788 0.13324 1.00000
F14 F 0.36192 0.57212 0.36676 1.00000
F15 F 0.13808 0.42788 0.86676 1.00000
F16 F 0.63808 0.07212 0.63324 1.00000
F17 F 0.04604 0.75000 0.01719 1.00000
F18 F 0.54604 0.75000 0.48281 1.00000
F19 F 0.95396 0.25000 0.98281 1.00000
F20 F 0.45396 0.25000 0.51719 1.00000
F21 F 0.28280 0.25000 0.79039 1.00000
F22 F 0.78280 0.25000 0.70961 1.00000
F23 F 0.71720 0.75000 0.20961 1.00000
F24 F 0.21720 0.75000 0.29039 1.00000
F25 F 0.18383 0.42503 0.63411 1.00000
F26 F 0.68383 0.07497 0.86589 1.00000
F27 F 0.81617 0.92503 0.36589 1.00000
F28 F 0.31617 0.57497 0.13411 1.00000
F29 F 0.81617 0.57497 0.36589 1.00000
F30 F 0.31617 0.92503 0.13411 1.00000
F31 F 0.18383 0.07497 0.63411 1.00000
F32 F 0.68383 0.42503 0.86589 1.00000
F33 F 0.03642 0.25000 0.70858 1.00000
F34 F 0.53642 0.25000 0.79142 1.00000
F35 F 0.96358 0.75000 0.29142 1.00000
F36 F 0.46358 0.75000 0.20858 1.00000
F37 F 0.91703 0.56858 0.61064 1.00000
F38 F 0.41703 0.93142 0.88936 1.00000
F39 F 0.08297 0.06858 0.38936 1.00000
F40 F 0.58297 0.43142 0.11064 1.00000
F41 F 0.08297 0.43142 0.38936 1.00000
F42 F 0.58297 0.06858 0.11064 1.00000
F43 F 0.91703 0.93142 0.61064 1.00000
F44 F 0.41703 0.56858 0.88936 1.00000
F45 F 0.04248 0.75000 0.73144 1.00000
F46 F 0.54248 0.75000 0.76856 1.00000
F47 F 0.95752 0.25000 0.26856 1.00000
F48 F 0.45752 0.25000 0.23144 1.00000
F49 F 0.79120 0.75000 0.73153 1.00000
F50 F 0.29120 0.75000 0.76847 1.00000
F51 F 0.20880 0.25000 0.26847 1.00000
F52 F 0.70880 0.25000 0.23153 1.00000
