CuH2(CO2)2
Alexandria ALEXAlex-ID: agm005227801 · Space group: Pbca (#61)
Basic Information
Formula
CuH2(CO2)2
Alex-ID
agm005227801
Elements
4
Sites
72
Space group
Pbca (#61)
Crystal system
orthorhombic
Volume
868.57
ų
Cell a
7.6388
Å
Cell b
11.7649
Å
Cell c
9.6647
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
CuH2(CO2)2
Cu
8.00 · 11.1%
H
16.00 · 22.2%
C
16.00 · 22.2%
O
32.00 · 44.4%
Energy & Stability
Energy above hull
0.2840
eV/atom
Formation energy
-1.0615
eV/atom
Corrected total energy
-467.7906
eV
Raw total energy
-445.3173
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0134
eV
DOS at Fermi level
16.2086
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
AB2C2D4_829_spg61
Decomposition
H2O Cu C CO2
Computed at
2024-10-19 12:52:15
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: agm005227801).
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 agm005227801
data_agm005227801
_cell_length_a 7.63882
_cell_length_b 11.76487
_cell_length_c 9.66471
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 868.56549
_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 0.70650 0.93266 0.48630 1.00000
Cu2 Cu 0.70650 0.43266 0.01370 1.00000
Cu3 Cu 0.79350 0.93266 0.98630 1.00000
Cu4 Cu 0.20650 0.06734 0.01370 1.00000
Cu5 Cu 0.20650 0.56734 0.48630 1.00000
Cu6 Cu 0.79350 0.43266 0.51370 1.00000
Cu7 Cu 0.29350 0.06734 0.51370 1.00000
Cu8 Cu 0.29350 0.56734 0.98630 1.00000
H1 H 0.58387 0.80128 0.15571 1.00000
H2 H 0.58387 0.30128 0.34429 1.00000
H3 H 0.08387 0.69872 0.15571 1.00000
H4 H 0.41613 0.69872 0.65571 1.00000
H5 H 0.91613 0.80128 0.65571 1.00000
H6 H 0.41613 0.19872 0.84429 1.00000
H7 H 0.67535 0.66683 0.41189 1.00000
H8 H 0.82465 0.66683 0.91189 1.00000
H9 H 0.67535 0.16683 0.08811 1.00000
H10 H 0.08387 0.19872 0.34429 1.00000
H11 H 0.32465 0.83317 0.91189 1.00000
H12 H 0.17535 0.33317 0.08811 1.00000
H13 H 0.32465 0.33317 0.58811 1.00000
H14 H 0.17535 0.83317 0.41189 1.00000
H15 H 0.91613 0.30128 0.84429 1.00000
H16 H 0.82465 0.16683 0.58811 1.00000
C1 C 0.17812 0.59172 0.28630 1.00000
C2 C 0.67812 0.90828 0.28630 1.00000
C3 C 0.29028 0.82004 0.47897 1.00000
C4 C 0.32188 0.59172 0.78630 1.00000
C5 C 0.67812 0.40828 0.21370 1.00000
C6 C 0.82188 0.90828 0.78630 1.00000
C7 C 0.17812 0.09172 0.21370 1.00000
C8 C 0.29028 0.32004 0.02103 1.00000
C9 C 0.79028 0.17996 0.02103 1.00000
C10 C 0.79028 0.67996 0.47897 1.00000
C11 C 0.70972 0.67996 0.97897 1.00000
C12 C 0.70972 0.17996 0.52103 1.00000
C13 C 0.20972 0.32004 0.52103 1.00000
C14 C 0.82188 0.40828 0.71370 1.00000
C15 C 0.20972 0.82004 0.97897 1.00000
C16 C 0.32188 0.09172 0.71370 1.00000
O1 O 0.57047 0.32264 0.24230 1.00000
O2 O 0.57047 0.82264 0.25770 1.00000
O3 O 0.62483 0.09641 0.47329 1.00000
O4 O 0.62483 0.59641 0.02671 1.00000
O5 O 0.66425 0.78235 0.00744 1.00000
O6 O 0.76218 0.45970 0.30567 1.00000
O7 O 0.12483 0.90359 0.02671 1.00000
O8 O 0.33575 0.71765 0.50744 1.00000
O9 O 0.23782 0.04030 0.80567 1.00000
O10 O 0.16425 0.21765 0.49256 1.00000
O11 O 0.83575 0.28235 0.99256 1.00000
O12 O 0.42953 0.17736 0.74230 1.00000
O13 O 0.37517 0.40359 0.97329 1.00000
O14 O 0.42953 0.67736 0.75770 1.00000
O15 O 0.73782 0.95970 0.69433 1.00000
O16 O 0.76218 0.95970 0.19433 1.00000
O17 O 0.33575 0.21765 0.99256 1.00000
O18 O 0.92953 0.82264 0.75770 1.00000
O19 O 0.23782 0.54030 0.69433 1.00000
O20 O 0.37517 0.90359 0.52671 1.00000
O21 O 0.83575 0.78235 0.50744 1.00000
O22 O 0.87517 0.59641 0.52671 1.00000
O23 O 0.26218 0.54030 0.19433 1.00000
O24 O 0.16425 0.71765 0.00744 1.00000
O25 O 0.12483 0.40359 0.47329 1.00000
O26 O 0.87517 0.09641 0.97329 1.00000
O27 O 0.73782 0.45970 0.80567 1.00000
O28 O 0.07047 0.67736 0.25770 1.00000
O29 O 0.07047 0.17736 0.24230 1.00000
O30 O 0.26218 0.04030 0.30567 1.00000
O31 O 0.66425 0.28235 0.49256 1.00000
O32 O 0.92953 0.32264 0.74230 1.00000
