Mg5Nb2(HO3)4

Alexandria ALEX

Alex-ID: agm006382437 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula

Mg5Nb2(HO3)4

Alex-ID

agm006382437

Elements

Sites

Space group

C2/m (#12)

Crystal system

monoclinic

Volume

247.05

Å³

Cell a

6.8193

Cell b

6.8193

Cell c

5.3788

α angle

84.05

β angle

84.05

γ angle

86.20

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Mg5Nb2(HO3)4

5.00 · 21.7%

2.00 · 8.7%

4.00 · 17.4%

12.00 · 52.2%

Energy & Stability

Energy above hull

0.0000

eV/atom

Formation energy

-2.6719

eV/atom

Corrected total energy

-162.0241

Raw total energy

-153.5966

Electronic Structure

Indirect band gap

4.4708

Direct band gap

4.5660

DOS at Fermi level

0.0000

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

A2B4C5D12_1_spg2

Decomposition

Mg5Nb2(HO3)4

Computed at

2024-02-24 11:47:48

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: agm006382437).

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 agm006382437
data_agm006382437
_cell_length_a     6.81927
_cell_length_b     6.81927
_cell_length_c     5.37876
_cell_angle_alpha  84.04739
_cell_angle_beta   84.04739
_cell_angle_gamma  86.20467
_cell_volume       247.04626
_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 0.82605 0.17395 0.50000 1.00000
  Mg2 Mg 0.17395 0.82605 0.50000 1.00000
  Mg3 Mg 0.00000 0.00000 0.00000 1.00000
  Mg4 Mg 0.66154 0.33846 0.00000 1.00000
  Mg5 Mg 0.33846 0.66154 0.00000 1.00000
  Nb1 Nb 0.68809 0.68809 0.44218 1.00000
  Nb2 Nb 0.31191 0.31191 0.55782 1.00000
  H1 H 0.36577 0.03100 0.14088 1.00000
  H2 H 0.63423 0.96900 0.85912 1.00000
  H3 H 0.96900 0.63423 0.85912 1.00000
  H4 H 0.03100 0.36577 0.14088 1.00000
  O1 O 0.53683 0.21571 0.36726 1.00000
  O2 O 0.46317 0.78429 0.63274 1.00000
  O3 O 0.78429 0.46317 0.63274 1.00000
  O4 O 0.21571 0.53683 0.36726 1.00000
  O5 O 0.27100 0.93025 0.14131 1.00000
  O6 O 0.72900 0.06975 0.85869 1.00000
  O7 O 0.06975 0.72900 0.85869 1.00000
  O8 O 0.93025 0.27100 0.14131 1.00000
  O9 O 0.88202 0.88202 0.37465 1.00000
  O10 O 0.11798 0.11798 0.62535 1.00000
  O11 O 0.61763 0.61763 0.13579 1.00000
  O12 O 0.38237 0.38237 0.86421 1.00000

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