MgH8C3(NO3)2

Alexandria ALEX

Alex-ID: agm005289308 · Space group: P2_12_12_1 (#19)

Alexandria Database API

Basic Information

Formula

MgH8C3(NO3)2

Alex-ID

agm005289308

Elements

Sites

Space group

P2_12_12_1 (#19)

Crystal system

orthorhombic

Volume

841.24

Å³

Cell a

7.4582

Cell b

8.0422

Cell c

14.0253

α angle

90.00

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

MgH8C3(NO3)2

4.00 · 5.0%

32.00 · 40.0%

12.00 · 15.0%

8.00 · 10.0%

24.00 · 30.0%

Energy & Stability

Energy above hull

0.1510

eV/atom

Formation energy

-1.2017

eV/atom

Corrected total energy

-499.4858

Raw total energy

-482.6308

Electronic Structure

Indirect band gap

4.9330

Direct band gap

4.9357

DOS at Fermi level

0.0000

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB2C3D6E8_3_spg19

Decomposition

H6C(NO)2 MgCO3 H2O C

Computed at

2024-10-05 14:13:20

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: agm005289308).

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…

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005289308
data_agm005289308
_cell_length_a     7.45822
_cell_length_b     8.04216
_cell_length_c     14.02528
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       841.23850
_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 0.24006 0.78740 0.66505 1.00000
  Mg2 Mg 0.74006 0.71260 0.33495 1.00000
  Mg3 Mg 0.75994 0.28740 0.83495 1.00000
  Mg4 Mg 0.25994 0.21260 0.16505 1.00000
  H1 H 0.52875 0.07949 0.69254 1.00000
  H2 H 0.02875 0.42051 0.30746 1.00000
  H3 H 0.47125 0.57949 0.80746 1.00000
  H4 H 0.97125 0.92051 0.19254 1.00000
  H5 H 0.99137 0.50756 0.71302 1.00000
  H6 H 0.49137 0.99244 0.28698 1.00000
  H7 H 0.00863 0.00756 0.78698 1.00000
  H8 H 0.50863 0.49244 0.21302 1.00000
  H9 H 0.52988 0.67604 0.52547 1.00000
  H10 H 0.02988 0.82396 0.47453 1.00000
  H11 H 0.47012 0.17604 0.97453 1.00000
  H12 H 0.97012 0.32396 0.02547 1.00000
  H13 H 0.19570 0.93871 0.97932 1.00000
  H14 H 0.69570 0.56129 0.02068 1.00000
  H15 H 0.80430 0.43871 0.52068 1.00000
  H16 H 0.30430 0.06129 0.47932 1.00000
  H17 H 0.17895 0.77879 0.89707 1.00000
  H18 H 0.67895 0.72121 0.10293 1.00000
  H19 H 0.82105 0.27879 0.60293 1.00000
  H20 H 0.32105 0.22121 0.39707 1.00000
  H21 H 0.37089 0.80233 0.96446 1.00000
  H22 H 0.87089 0.69767 0.03554 1.00000
  H23 H 0.62911 0.30233 0.53554 1.00000
  H24 H 0.12911 0.19767 0.46446 1.00000
  H25 H 0.18591 0.59738 0.03467 1.00000
  H26 H 0.68591 0.90262 0.96533 1.00000
  H27 H 0.81409 0.09738 0.46533 1.00000
  H28 H 0.31409 0.40262 0.53467 1.00000
  H29 H 0.18512 0.76437 0.10107 1.00000
  H30 H 0.68512 0.73563 0.89893 1.00000
  H31 H 0.81488 0.26437 0.39893 1.00000
  H32 H 0.31488 0.23563 0.60107 1.00000
  C1 C 0.50746 0.02038 0.76342 1.00000
  C2 C 0.00746 0.47962 0.23658 1.00000
  C3 C 0.49254 0.52038 0.73658 1.00000
  C4 C 0.99254 0.97962 0.26342 1.00000
  C5 C 0.99992 0.56899 0.78344 1.00000
  C6 C 0.49992 0.93101 0.21656 1.00000
  C7 C 0.00008 0.06899 0.71656 1.00000
  C8 C 0.50008 0.43101 0.28344 1.00000
  C9 C 0.49644 0.80144 0.49808 1.00000
  C10 C 0.99644 0.69856 0.50192 1.00000
  C11 C 0.50356 0.30144 0.00192 1.00000
  C12 C 0.00356 0.19856 0.99808 1.00000
  N1 N 0.23047 0.81428 0.96419 1.00000
  N2 N 0.73047 0.68572 0.03581 1.00000
  N3 N 0.76953 0.31428 0.53581 1.00000
  N4 N 0.26953 0.18572 0.46419 1.00000
  N5 N 0.14054 0.71776 0.03730 1.00000
  N6 N 0.64054 0.78224 0.96270 1.00000
  N7 N 0.85946 0.21776 0.46270 1.00000
  N8 N 0.35946 0.28224 0.53730 1.00000
  O1 O 0.39735 0.90097 0.76817 1.00000
  O2 O 0.89735 0.59903 0.23183 1.00000
  O3 O 0.60265 0.40097 0.73183 1.00000
  O4 O 0.10265 0.09903 0.26817 1.00000
  O5 O 0.59608 0.07780 0.83297 1.00000
  O6 O 0.09608 0.42220 0.16703 1.00000
  O7 O 0.40392 0.57780 0.66703 1.00000
  O8 O 0.90392 0.92220 0.33297 1.00000
  O9 O 0.09481 0.70109 0.78745 1.00000
  O10 O 0.59481 0.79891 0.21255 1.00000
  O11 O 0.90519 0.20109 0.71255 1.00000
  O12 O 0.40519 0.29891 0.28745 1.00000
  O13 O 0.91660 0.50505 0.85290 1.00000
  O14 O 0.41660 0.99495 0.14710 1.00000
  O15 O 0.08340 0.00505 0.64710 1.00000
  O16 O 0.58340 0.49495 0.35290 1.00000
  O17 O 0.37885 0.88360 0.54461 1.00000
  O18 O 0.87885 0.61640 0.45539 1.00000
  O19 O 0.62115 0.38360 0.95539 1.00000
  O20 O 0.12115 0.11640 0.04461 1.00000
  O21 O 0.57501 0.85419 0.42443 1.00000
  O22 O 0.07501 0.64581 0.57557 1.00000
  O23 O 0.42499 0.35419 0.07557 1.00000
  O24 O 0.92499 0.14581 0.92443 1.00000

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