Al2NiH28(Se2O15)2

Alexandria ALEX

Alex-ID: agm006301276 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

Al2NiH28(Se2O15)2

Alex-ID

agm006301276

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

640.72

Å³

Cell a

6.3487

Cell b

6.5673

Cell c

15.6402

α angle

94.14

β angle

89.78

γ angle

99.88

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Al2NiH28(Se2O15)2

2.00 · 3.1%

1.00 · 1.5%

28.00 · 43.1%

4.00 · 6.2%

30.00 · 46.2%

Energy & Stability

Energy above hull

0.0078

eV/atom

Formation energy

-1.4633

eV/atom

Corrected total energy

-361.8134

Raw total energy

-338.5807

Electronic Structure

Indirect band gap

3.7261

Direct band gap

3.7943

DOS at Fermi level

0.0000

Total magnetisation

1.6950

μB

Additional Information

Prototype ID

AB2C4D28E30_0_spg2

Decomposition

H10SeO8 Al2H10Se3O17 NiH2SeO5 AlH11SeO10

Computed at

2025-03-05 00:01:22

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: agm006301276).

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 agm006301276
data_agm006301276
_cell_length_a     6.34866
_cell_length_b     6.56730
_cell_length_c     15.64021
_cell_angle_alpha  94.14434
_cell_angle_beta   89.78331
_cell_angle_gamma  99.88267
_cell_volume       640.71550
_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
  Al1 Al 0.59833 0.32925 0.67641 1.00000
  Al2 Al 0.40167 0.67075 0.32359 1.00000
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  H1 H 0.80207 0.33798 0.99623 1.00000
  H2 H 0.19793 0.66202 0.00377 1.00000
  H3 H 0.82934 0.23834 0.90130 1.00000
  H4 H 0.17066 0.76166 0.09870 1.00000
  H5 H 0.32335 0.26213 0.94517 1.00000
  H6 H 0.67665 0.73787 0.05483 1.00000
  H7 H 0.37176 0.03577 0.91445 1.00000
  H8 H 0.62824 0.96423 0.08555 1.00000
  H9 H 0.23851 0.15388 0.13672 1.00000
  H10 H 0.76149 0.84612 0.86328 1.00000
  H11 H 0.01515 0.23076 0.15626 1.00000
  H12 H 0.98485 0.76924 0.84374 1.00000
  H13 H 0.94616 0.37786 0.75917 1.00000
  H14 H 0.05384 0.62214 0.24083 1.00000
  H15 H 0.90035 0.14061 0.71688 1.00000
  H16 H 0.09965 0.85939 0.28312 1.00000
  H17 H 0.47786 0.97499 0.74197 1.00000
  H18 H 0.52214 0.02501 0.25803 1.00000
  H19 H 0.29124 0.01946 0.68118 1.00000
  H20 H 0.70876 0.98054 0.31882 1.00000
  H21 H 0.78077 0.29027 0.52275 1.00000
  H22 H 0.21923 0.70973 0.47725 1.00000
  H23 H 0.72019 0.06901 0.56168 1.00000
  H24 H 0.27981 0.93099 0.43832 1.00000
  H25 H 0.31487 0.29512 0.55564 1.00000
  H26 H 0.68513 0.70488 0.44436 1.00000
  H27 H 0.27303 0.48888 0.61669 1.00000
  H28 H 0.72697 0.51112 0.38331 1.00000
  Se1 Se 0.36010 0.59457 0.83318 1.00000
  Se2 Se 0.63990 0.40543 0.16682 1.00000
  Se3 Se 0.91764 0.75878 0.61201 1.00000
  Se4 Se 0.08236 0.24122 0.38799 1.00000
  O1 O 0.48809 0.41619 0.78372 1.00000
  O2 O 0.51191 0.58381 0.21628 1.00000
  O3 O 0.12245 0.58824 0.78652 1.00000
  O4 O 0.87755 0.41176 0.21348 1.00000
  O5 O 0.49710 0.83768 0.83051 1.00000
  O6 O 0.50290 0.16232 0.16949 1.00000
  O7 O 0.33891 0.52903 0.93381 1.00000
  O8 O 0.66109 0.47097 0.06619 1.00000
  O9 O 0.74744 0.60253 0.67149 1.00000
  O10 O 0.25256 0.39747 0.32851 1.00000
  O11 O 0.11145 0.63995 0.57188 1.00000
  O12 O 0.88855 0.36005 0.42812 1.00000
  O13 O 0.77534 0.83766 0.53474 1.00000
  O14 O 0.22466 0.16234 0.46526 1.00000
  O15 O 0.02499 0.96373 0.67645 1.00000
  O16 O 0.97501 0.03627 0.32355 1.00000
  O17 O 0.89300 0.25991 0.95858 1.00000
  O18 O 0.10700 0.74009 0.04142 1.00000
  O19 O 0.30683 0.11521 0.95994 1.00000
  O20 O 0.69317 0.88479 0.04006 1.00000
  O21 O 0.08445 0.12992 0.12104 1.00000
  O22 O 0.91555 0.87008 0.87896 1.00000
  O23 O 0.82934 0.25752 0.74240 1.00000
  O24 O 0.17066 0.74248 0.25760 1.00000
  O25 O 0.45048 0.05147 0.69122 1.00000
  O26 O 0.54952 0.94853 0.30878 1.00000
  O27 O 0.70530 0.21931 0.57163 1.00000
  O28 O 0.29470 0.78069 0.42837 1.00000
  O29 O 0.35675 0.37361 0.61236 1.00000
  O30 O 0.64325 0.62639 0.38764 1.00000

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