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Mn4Zn3H10(CO8)2

Alexandria ALEX

Alex-ID: agm005234545 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
Mn4Zn3H10(CO8)2
Alex-ID
agm005234545
Elements
5
Sites
70
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
718.80
ų
Cell a
8.2054
Å
Cell b
8.2054
Å
Cell c
16.6375
Å
α angle
84.59
°
β angle
84.59
°
γ angle
40.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn4Zn3H10(CO8)2
Mn
8.00 · 11.4%
Zn
6.00 · 8.6%
H
20.00 · 28.6%
C
4.00 · 5.7%
O
32.00 · 45.7%

Energy & Stability

Energy above hull
0.0019
eV/atom
Formation energy
-1.6981
eV/atom
Corrected total energy
-460.2471
eV
Raw total energy
-424.3270
eV

Electronic Structure

Indirect band gap
2.0188
eV
Direct band gap
2.0188
eV
DOS at Fermi level
0.0000
Total magnetisation
40.0000
μB

Additional Information

Prototype ID

A2B3C4D10E16_0_spg15

Decomposition

Zn(HO)2 Mn(HO)2 MnCO3

Computed at

2023-05-20 04:41:25.975190

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: agm005234545).

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 agm005234545
data_agm005234545
_cell_length_a     8.20538
_cell_length_b     8.20538
_cell_length_c     16.63746
_cell_angle_alpha  84.58604
_cell_angle_beta   84.58604
_cell_angle_gamma  40.16195
_cell_volume       718.80064
_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
  Mn1 Mn 0.96639 0.46877 0.91022 1.00000
  Mn2 Mn 0.03361 0.53123 0.08978 1.00000
  Mn3 Mn 0.53123 0.03361 0.58978 1.00000
  Mn4 Mn 0.46877 0.96639 0.41022 1.00000
  Mn5 Mn 0.04669 0.56320 0.68428 1.00000
  Mn6 Mn 0.95331 0.43680 0.31572 1.00000
  Mn7 Mn 0.43680 0.95331 0.81572 1.00000
  Mn8 Mn 0.56320 0.04669 0.18428 1.00000
  Zn1 Zn 0.89685 0.37718 0.53955 1.00000
  Zn2 Zn 0.10315 0.62282 0.46045 1.00000
  Zn3 Zn 0.62282 0.10315 0.96045 1.00000
  Zn4 Zn 0.37718 0.89685 0.03955 1.00000
  Zn5 Zn 0.21514 0.78486 0.75000 1.00000
  Zn6 Zn 0.78486 0.21514 0.25000 1.00000
  H1 H 0.97248 0.22052 0.78044 1.00000
  H2 H 0.02752 0.77948 0.21956 1.00000
  H3 H 0.77948 0.02752 0.71956 1.00000
  H4 H 0.22052 0.97248 0.28044 1.00000
  H5 H 0.12992 0.19592 0.66618 1.00000
  H6 H 0.87008 0.80408 0.33382 1.00000
  H7 H 0.80408 0.87008 0.83382 1.00000
  H8 H 0.19592 0.12992 0.16618 1.00000
  H9 H 0.92384 0.91703 0.56859 1.00000
  H10 H 0.07616 0.08297 0.43141 1.00000
  H11 H 0.08297 0.07616 0.93141 1.00000
  H12 H 0.91703 0.92384 0.06859 1.00000
  H13 H 0.22243 0.53356 0.94536 1.00000
  H14 H 0.77757 0.46644 0.05464 1.00000
  H15 H 0.46644 0.77757 0.55464 1.00000
  H16 H 0.53356 0.22243 0.44536 1.00000
  H17 H 0.30063 0.37050 0.81502 1.00000
  H18 H 0.69937 0.62950 0.18498 1.00000
  H19 H 0.62950 0.69937 0.68498 1.00000
  H20 H 0.37050 0.30063 0.31502 1.00000
  C1 C 0.56116 0.39351 0.62834 1.00000
  C2 C 0.43884 0.60649 0.37166 1.00000
  C3 C 0.60649 0.43884 0.87166 1.00000
  C4 C 0.39351 0.56116 0.12834 1.00000
  O1 O 0.12953 0.28177 0.61829 1.00000
  O2 O 0.87047 0.71823 0.38171 1.00000
  O3 O 0.71823 0.87047 0.88171 1.00000
  O4 O 0.28177 0.12953 0.11829 1.00000
  O5 O 0.93414 0.78985 0.56539 1.00000
  O6 O 0.06586 0.21015 0.43461 1.00000
  O7 O 0.21015 0.06586 0.93461 1.00000
  O8 O 0.78985 0.93414 0.06539 1.00000
  O9 O 0.39817 0.54036 0.84564 1.00000
  O10 O 0.60183 0.45964 0.15436 1.00000
  O11 O 0.45964 0.60183 0.65436 1.00000
  O12 O 0.54036 0.39817 0.34564 1.00000
  O13 O 0.75868 0.25655 0.57967 1.00000
  O14 O 0.24132 0.74345 0.42033 1.00000
  O15 O 0.74345 0.24132 0.92033 1.00000
  O16 O 0.25655 0.75868 0.07967 1.00000
  O17 O 0.20251 0.35218 0.80039 1.00000
  O18 O 0.79749 0.64782 0.19961 1.00000
  O19 O 0.64782 0.79749 0.69961 1.00000
  O20 O 0.35218 0.20251 0.30039 1.00000
  O21 O 0.68128 0.53042 0.84821 1.00000
  O22 O 0.31872 0.46958 0.15179 1.00000
  O23 O 0.46958 0.31872 0.65179 1.00000
  O24 O 0.53042 0.68128 0.34821 1.00000
  O25 O 0.75524 0.59240 0.02617 1.00000
  O26 O 0.24476 0.40760 0.97383 1.00000
  O27 O 0.40760 0.24476 0.47383 1.00000
  O28 O 0.59240 0.75524 0.52617 1.00000
  O29 O 0.92380 0.86569 0.74697 1.00000
  O30 O 0.07620 0.13431 0.25303 1.00000
  O31 O 0.13431 0.07620 0.75303 1.00000
  O32 O 0.86569 0.92380 0.24697 1.00000
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