MgCoH16(ClO2)4

Alexandria ALEX

Alex-ID: agm005261082 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

MgCoH16(ClO2)4

Alex-ID

agm005261082

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

670.32

Å³

Cell a

6.4401

Cell b

10.2669

Cell c

10.7804

α angle

71.89

β angle

82.23

γ angle

84.71

Composition

Element Composition (atomic fraction)

Composition Info

Formula

MgCoH16(ClO2)4

2.00 · 3.3%

32.00 · 53.3%

8.00 · 13.3%

16.00 · 26.7%

Energy & Stability

Energy above hull

0.0087

eV/atom

Formation energy

-1.4553

eV/atom

Corrected total energy

-297.7876

Raw total energy

-282.8029

Electronic Structure

Indirect band gap

2.9236

Direct band gap

2.9490

DOS at Fermi level

0.0000

Total magnetisation

5.8088

μB

Additional Information

Prototype ID

ABC4D8E16_4_spg2

Decomposition

MgH16(ClO4)2 MgH8(ClO2)2 CoH2Cl2O

Computed at

2024-10-19 19:24:14

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: agm005261082).

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 agm005261082
data_agm005261082
_cell_length_a     6.44008
_cell_length_b     10.26689
_cell_length_c     10.78040
_cell_angle_alpha  71.89391
_cell_angle_beta   82.22734
_cell_angle_gamma  84.71129
_cell_volume       670.32324
_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 0.50001 0.00000 0.50000 1.00000
  Mg2 Mg 0.50000 0.50000 1.00000 1.00000
  Co1 Co 0.00000 0.50000 0.50000 1.00000
  Co2 Co 1.00000 1.00000 1.00000 1.00000
  H1 H 0.38272 0.07003 0.86056 1.00000
  H2 H 0.38277 0.56995 0.36064 1.00000
  H3 H 0.61728 0.92997 0.13944 1.00000
  H4 H 0.61723 0.43005 0.63936 1.00000
  H5 H 0.22202 0.18726 0.79587 1.00000
  H6 H 0.22206 0.68719 0.29581 1.00000
  H7 H 0.77798 0.81274 0.20413 1.00000
  H8 H 0.77794 0.31281 0.70419 1.00000
  H9 H 0.12384 0.10302 0.56008 1.00000
  H10 H 0.12387 0.60305 0.06000 1.00000
  H11 H 0.87615 0.89698 0.43992 1.00000
  H12 H 0.87613 0.39695 0.94000 1.00000
  H13 H 0.20571 0.02259 0.69618 1.00000
  H14 H 0.20564 0.52261 0.19614 1.00000
  H15 H 0.79429 0.97741 0.30382 1.00000
  H16 H 0.79436 0.47739 0.80386 1.00000
  H17 H 0.47145 0.25819 0.53484 1.00000
  H18 H 0.47146 0.75826 0.03475 1.00000
  H19 H 0.52855 0.74181 0.46516 1.00000
  H20 H 0.52854 0.24174 0.96525 1.00000
  H21 H 0.70510 0.23219 0.47223 1.00000
  H22 H 0.70516 0.73221 0.97215 1.00000
  H23 H 0.29490 0.76781 0.52777 1.00000
  H24 H 0.29485 0.26779 0.02786 1.00000
  H25 H 0.69664 0.96548 0.72339 1.00000
  H26 H 0.69660 0.46556 0.22338 1.00000
  H27 H 0.30336 0.03452 0.27661 1.00000
  H28 H 0.30340 0.53444 0.77662 1.00000
  H29 H 0.73312 0.82987 0.68231 1.00000
  H30 H 0.73308 0.32988 0.18240 1.00000
  H31 H 0.26688 0.17013 0.31769 1.00000
  H32 H 0.26692 0.67012 0.81760 1.00000
  Cl1 Cl 0.01403 0.29768 0.42745 1.00000
  Cl2 Cl 0.01414 0.79772 0.92739 1.00000
  Cl3 Cl 0.98596 0.70233 0.57256 1.00000
  Cl4 Cl 0.98586 0.20229 0.07261 1.00000
  Cl5 Cl 0.72072 0.10866 0.85220 1.00000
  Cl6 Cl 0.72079 0.60867 0.35216 1.00000
  Cl7 Cl 0.27928 0.89134 0.14781 1.00000
  Cl8 Cl 0.27922 0.39132 0.64784 1.00000
  O1 O 0.23480 0.08722 0.84141 1.00000
  O2 O 0.23489 0.58716 0.34139 1.00000
  O3 O 0.76520 0.91278 0.15859 1.00000
  O4 O 0.76511 0.41284 0.65861 1.00000
  O5 O 0.20826 0.02065 0.60518 1.00000
  O6 O 0.20823 0.52067 0.10515 1.00000
  O7 O 0.79174 0.97935 0.39481 1.00000
  O8 O 0.79178 0.47933 0.89485 1.00000
  O9 O 0.56419 0.19427 0.49862 1.00000
  O10 O 0.56423 0.69430 0.99858 1.00000
  O11 O 0.43581 0.80573 0.50138 1.00000
  O12 O 0.43577 0.30570 0.00142 1.00000
  O13 O 0.63955 0.91212 0.67559 1.00000
  O14 O 0.63954 0.41216 0.17559 1.00000
  O15 O 0.36045 0.08788 0.32441 1.00000
  O16 O 0.36046 0.58784 0.82441 1.00000

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