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NiMoH2SeO7

Alexandria ALEX

Alex-ID: agm006330132 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
NiMoH2SeO7
Alex-ID
agm006330132
Elements
5
Sites
24
Space group
P-1 (#2)
Crystal system
triclinic
Volume
280.19
ų
Cell a
5.0425
Å
Cell b
6.6245
Å
Cell c
8.9540
Å
α angle
90.88
°
β angle
96.27
°
γ angle
109.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NiMoH2SeO7
Ni
2.00 · 8.3%
Mo
2.00 · 8.3%
H
4.00 · 16.7%
Se
2.00 · 8.3%
O
14.00 · 58.3%

Energy & Stability

Energy above hull
0.0034
eV/atom
Formation energy
-1.5010
eV/atom
Corrected total energy
-158.6082
eV
Raw total energy
-137.3861
eV

Electronic Structure

Indirect band gap
2.5839
eV
Direct band gap
2.6955
eV
DOS at Fermi level
0.0000
Total magnetisation
3.9892
μB

Additional Information

Prototype ID

ABCD2E7_28_spg2

Decomposition

Ni3H2Se3O10 MoO3 H2O

Computed at

2024-04-07 05:17:40

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: agm006330132).

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 agm006330132
data_agm006330132
_cell_length_a     5.04245
_cell_length_b     6.62454
_cell_length_c     8.95398
_cell_angle_alpha  90.88086
_cell_angle_beta   96.27135
_cell_angle_gamma  109.29314
_cell_volume       280.18909
_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
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  Ni2 Ni 0.50000 0.50000 0.50000 1.00000
  Mo1 Mo 0.20391 0.90449 0.60369 1.00000
  Mo2 Mo 0.79609 0.09551 0.39631 1.00000
  H1 H 0.63097 0.64079 0.86866 1.00000
  H2 H 0.36903 0.35921 0.13134 1.00000
  H3 H 0.48135 0.74680 0.98924 1.00000
  H4 H 0.51865 0.25320 0.01076 1.00000
  Se1 Se 0.15079 0.69197 0.24318 1.00000
  Se2 Se 0.84921 0.30803 0.75682 1.00000
  O1 O 0.66148 0.73648 0.95976 1.00000
  O2 O 0.33852 0.26352 0.04024 1.00000
  O3 O 0.22839 0.79307 0.07451 1.00000
  O4 O 0.77161 0.20693 0.92549 1.00000
  O5 O 0.34711 0.52796 0.27732 1.00000
  O6 O 0.65289 0.47204 0.72268 1.00000
  O7 O 0.37420 0.91874 0.37371 1.00000
  O8 O 0.62580 0.08126 0.62629 1.00000
  O9 O 0.26671 0.65555 0.60582 1.00000
  O10 O 0.73329 0.34445 0.39418 1.00000
  O11 O 0.83867 0.80707 0.48923 1.00000
  O12 O 0.16133 0.19293 0.51077 1.00000
  O13 O 0.13402 0.95638 0.78586 1.00000
  O14 O 0.86598 0.04362 0.21414 1.00000
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