MgCu4H8(CO5)2

Alexandria ALEX

Alex-ID: agm005245947 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

MgCu4H8(CO5)2

Alex-ID

agm005245947

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

272.20

Å³

Cell a

5.8091

Cell b

6.3174

Cell c

8.1162

α angle

99.78

β angle

110.77

γ angle

93.28

Composition

Element Composition (atomic fraction)

Composition Info

Formula

MgCu4H8(CO5)2

1.00 · 4.0%

4.00 · 16.0%

8.00 · 32.0%

2.00 · 8.0%

10.00 · 40.0%

Energy & Stability

Energy above hull

0.2283

eV/atom

Formation energy

-1.2106

eV/atom

Corrected total energy

-142.4480

Raw total energy

-135.4251

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.1184

DOS at Fermi level

4.3797

Total magnetisation

-0.0072

μB

Additional Information

Prototype ID

AB2C4D8E10_10_spg1

Decomposition

MgCO3 CuO H2O Cu CO2

Computed at

2024-10-18 13:58:11

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: agm005245947).

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 agm005245947
data_agm005245947
_cell_length_a     5.80910
_cell_length_b     6.31738
_cell_length_c     8.11622
_cell_angle_alpha  99.77920
_cell_angle_beta   110.77423
_cell_angle_gamma  93.27817
_cell_volume       272.20216
_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
  Mg1 Mg 0.22262 0.12702 0.50470 1.00000
  Cu1 Cu 0.03711 0.98507 0.04065 1.00000
  Cu2 Cu 0.00585 0.56567 0.97509 1.00000
  Cu3 Cu 0.44772 0.82406 0.99610 1.00000
  Cu4 Cu 0.50898 0.30648 0.96930 1.00000
  H1 H 0.46675 0.75179 0.64720 1.00000
  H2 H 0.68076 0.38677 0.45907 1.00000
  H3 H 0.93330 0.80201 0.73531 1.00000
  H4 H 0.15986 0.31409 0.24344 1.00000
  H5 H 0.87263 0.58515 0.22441 1.00000
  H6 H 0.09783 0.12457 0.77825 1.00000
  H7 H 0.74175 0.11064 0.20670 1.00000
  H8 H 0.24020 0.50953 0.76905 1.00000
  C1 C 0.28349 0.67562 0.54480 1.00000
  C2 C 0.70732 0.22679 0.49772 1.00000
  O1 O 0.17003 0.77911 0.42589 1.00000
  O2 O 0.60699 0.17350 0.60193 1.00000
  O3 O 0.85918 0.79121 0.82492 1.00000
  O4 O 0.21689 0.17331 0.25679 1.00000
  O5 O 0.19916 0.48886 0.55584 1.00000
  O6 O 0.84056 0.11066 0.43413 1.00000
  O7 O 0.78244 0.53953 0.09323 1.00000
  O8 O 0.25803 0.10897 0.76666 1.00000
  O9 O 0.67642 0.07327 0.07200 1.00000
  O10 O 0.28621 0.53668 0.90459 1.00000

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