Ni3As2Pb2(SeO7)2

Alexandria ALEX

Alex-ID: agm010127282 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula

Ni3As2Pb2(SeO7)2

Alex-ID

agm010127282

Elements

Sites

Space group

P2_1/c (#14)

Crystal system

monoclinic

Volume

662.27

Å³

Cell a

8.4250

Cell b

5.5295

Cell c

14.2184

α angle

88.91

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Ni3As2Pb2(SeO7)2

6.00 · 13.0%

4.00 · 8.7%

28.00 · 60.9%

Energy & Stability

Energy above hull

0.0100

eV/atom

Formation energy

-1.4164

eV/atom

Corrected total energy

-286.0807

Raw total energy

-253.4326

Electronic Structure

Indirect band gap

2.7748

Direct band gap

2.9172

DOS at Fermi level

0.0000

Total magnetisation

11.9540

μB

Additional Information

Prototype ID

A2B2C2D3E14_37_spg14

Decomposition

Ni3(AsO4)2 PbSeO3

Computed at

2024-11-08 07:11:11.967053

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: agm010127282).

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 agm010127282
data_agm010127282
_cell_length_a     8.42505
_cell_length_b     5.52952
_cell_length_c     14.21842
_cell_angle_alpha  88.91170
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       662.26694
_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 0.77661 0.56891 0.11598 1.00000
  Ni2 Ni 0.27661 0.43109 0.38402 1.00000
  Ni3 Ni 0.22339 0.43109 0.88402 1.00000
  Ni4 Ni 0.72339 0.56891 0.61598 1.00000
  Ni5 Ni 0.00000 0.50000 0.50000 1.00000
  Ni6 Ni 0.50000 0.50000 0.00000 1.00000
  As1 As 0.67323 0.49754 0.34693 1.00000
  As2 As 0.17323 0.50246 0.15307 1.00000
  As3 As 0.32677 0.50246 0.65307 1.00000
  As4 As 0.82677 0.49754 0.84693 1.00000
  Pb1 Pb 0.45968 0.97384 0.24969 1.00000
  Pb2 Pb 0.95968 0.02616 0.25031 1.00000
  Pb3 Pb 0.54032 0.02616 0.75031 1.00000
  Pb4 Pb 0.04032 0.97384 0.74969 1.00000
  Se1 Se 0.69951 0.02031 0.03078 1.00000
  Se2 Se 0.19951 0.97969 0.46922 1.00000
  Se3 Se 0.30049 0.97969 0.96922 1.00000
  Se4 Se 0.80049 0.02031 0.53078 1.00000
  O1 O 0.74964 0.67162 0.25446 1.00000
  O2 O 0.24964 0.32838 0.24554 1.00000
  O3 O 0.25036 0.32838 0.74554 1.00000
  O4 O 0.75036 0.67162 0.75446 1.00000
  O5 O 0.68658 0.19737 0.32004 1.00000
  O6 O 0.18658 0.80263 0.17996 1.00000
  O7 O 0.31342 0.80263 0.67996 1.00000
  O8 O 0.81342 0.19737 0.82004 1.00000
  O9 O 0.77219 0.55681 0.45033 1.00000
  O10 O 0.27219 0.44319 0.04967 1.00000
  O11 O 0.22781 0.44319 0.54967 1.00000
  O12 O 0.72781 0.55681 0.95033 1.00000
  O13 O 0.98076 0.39762 0.14237 1.00000
  O14 O 0.48076 0.60238 0.35763 1.00000
  O15 O 0.01924 0.60238 0.85763 1.00000
  O16 O 0.51924 0.39762 0.64237 1.00000
  O17 O 0.56778 0.79630 0.07831 1.00000
  O18 O 0.06778 0.20370 0.42169 1.00000
  O19 O 0.43222 0.20370 0.92169 1.00000
  O20 O 0.93222 0.79630 0.57831 1.00000
  O21 O 0.86277 0.91353 0.09134 1.00000
  O22 O 0.36277 0.08647 0.40866 1.00000
  O23 O 0.13723 0.08647 0.90866 1.00000
  O24 O 0.63723 0.91353 0.59134 1.00000
  O25 O 0.63185 0.26556 0.09847 1.00000
  O26 O 0.13185 0.73444 0.40153 1.00000
  O27 O 0.36815 0.73444 0.90153 1.00000
  O28 O 0.86815 0.26556 0.59847 1.00000

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