Mg3ZnH24(CO3)8

Alexandria ALEX

Alex-ID: agm003280171 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

Mg3ZnH24(CO3)8

Alex-ID

agm003280171

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

588.31

Å³

Cell a

7.1740

Cell b

8.7098

Cell c

9.5108

α angle

98.11

β angle

90.33

γ angle

90.13

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Mg3ZnH24(CO3)8

3.00 · 5.0%

1.00 · 1.7%

24.00 · 40.0%

8.00 · 13.3%

24.00 · 40.0%

Energy & Stability

Energy above hull

0.0751

eV/atom

Formation energy

-1.5186

eV/atom

Corrected total energy

-367.7194

Raw total energy

-350.8644

Electronic Structure

Indirect band gap

4.7684

Direct band gap

4.7863

DOS at Fermi level

0.0000

Total magnetisation

0.0006

μB

Additional Information

Prototype ID

AB3C8D24E24_0_spg2

Decomposition

ZnCO3 MgCO3 H2O C

Computed at

2022-05-04 21:27:23.121820

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: agm003280171).

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 agm003280171
data_agm003280171
_cell_length_a     7.17398
_cell_length_b     8.70979
_cell_length_c     9.51077
_cell_angle_alpha  98.11223
_cell_angle_beta   90.32901
_cell_angle_gamma  90.12572
_cell_volume       588.31019
_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 0.50000 0.00000 0.50000 1.00000
  Mg2 Mg 0.50000 0.50000 0.00000 1.00000
  Mg3 Mg 0.00000 0.50000 0.50000 1.00000
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  H1 H 0.79656 0.42966 0.22099 1.00000
  H2 H 0.29553 0.57118 0.27864 1.00000
  H3 H 0.20344 0.57034 0.77901 1.00000
  H4 H 0.70447 0.42882 0.72136 1.00000
  H5 H 0.88897 0.26568 0.95999 1.00000
  H6 H 0.38894 0.73296 0.54001 1.00000
  H7 H 0.11103 0.73432 0.04001 1.00000
  H8 H 0.61106 0.26704 0.45999 1.00000
  H9 H 0.10685 0.29142 0.99768 1.00000
  H10 H 0.60599 0.70654 0.50455 1.00000
  H11 H 0.89315 0.70858 0.00232 1.00000
  H12 H 0.39401 0.29346 0.49545 1.00000
  H13 H 0.15705 0.02950 0.27506 1.00000
  H14 H 0.65237 0.96829 0.22617 1.00000
  H15 H 0.84295 0.97050 0.72494 1.00000
  H16 H 0.34763 0.03171 0.77383 1.00000
  H17 H 0.47084 0.17139 0.11796 1.00000
  H18 H 0.97120 0.82953 0.38085 1.00000
  H19 H 0.52916 0.82861 0.88204 1.00000
  H20 H 0.02880 0.17047 0.61915 1.00000
  H21 H 0.10454 0.19673 0.23478 1.00000
  H22 H 0.60019 0.80173 0.26543 1.00000
  H23 H 0.89546 0.80327 0.76522 1.00000
  H24 H 0.39981 0.19827 0.73457 1.00000
  C1 C 0.72513 0.53471 0.27233 1.00000
  C2 C 0.22475 0.46507 0.22736 1.00000
  C3 C 0.27487 0.46529 0.72767 1.00000
  C4 C 0.77525 0.53493 0.77264 1.00000
  C5 C 0.61172 0.17491 0.07149 1.00000
  C6 C 0.11134 0.82600 0.42927 1.00000
  C7 C 0.38828 0.82509 0.92851 1.00000
  C8 C 0.88866 0.17400 0.57073 1.00000
  O1 O 0.76844 0.58426 0.40050 1.00000
  O2 O 0.26883 0.41465 0.09971 1.00000
  O3 O 0.23156 0.41574 0.59950 1.00000
  O4 O 0.73117 0.58535 0.90029 1.00000
  O5 O 0.60618 0.59792 0.19958 1.00000
  O6 O 0.10591 0.40161 0.29919 1.00000
  O7 O 0.39382 0.40208 0.80042 1.00000
  O8 O 0.89409 0.59839 0.70081 1.00000
  O9 O 0.01638 0.22329 0.93807 1.00000
  O10 O 0.51622 0.77724 0.56007 1.00000
  O11 O 0.98362 0.77671 0.06193 1.00000
  O12 O 0.48378 0.22276 0.43993 1.00000
  O13 O 0.72018 0.06359 0.08763 1.00000
  O14 O 0.22244 0.93675 0.41655 1.00000
  O15 O 0.27982 0.93641 0.91237 1.00000
  O16 O 0.77756 0.06325 0.58345 1.00000
  O17 O 0.12689 0.08729 0.19429 1.00000
  O18 O 0.61276 0.91248 0.30529 1.00000
  O19 O 0.87311 0.91271 0.80571 1.00000
  O20 O 0.38724 0.08752 0.69471 1.00000
  O21 O 0.65272 0.28989 0.00779 1.00000
  O22 O 0.15046 0.71005 0.49279 1.00000
  O23 O 0.34728 0.71011 0.99221 1.00000
  O24 O 0.84954 0.28995 0.50721 1.00000

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