Zn4Ni5(TeO6)3

Alexandria ALEX

Alex-ID: agm006232995 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula

Zn4Ni5(TeO6)3

Alex-ID

agm006232995

Elements

Sites

Space group

C2/c (#15)

Crystal system

monoclinic

Volume

682.58

Å³

Cell a

8.6466

Cell b

8.6466

Cell c

10.3961

α angle

85.98

β angle

85.98

γ angle

61.78

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Zn4Ni5(TeO6)3

8.00 · 13.3%

10.00 · 16.7%

6.00 · 10.0%

36.00 · 60.0%

Energy & Stability

Energy above hull

0.0232

eV/atom

Formation energy

-1.4183

eV/atom

Corrected total energy

-350.5088

Raw total energy

-303.5863

Electronic Structure

Indirect band gap

1.2451

Direct band gap

1.2794

DOS at Fermi level

-0.0076

Total magnetisation

19.9613

μB

Additional Information

Prototype ID

A3B4C5D18_0_spg15

Decomposition

Ni3TeO6 Zn2NiTeO6

Computed at

2024-10-28 20:28:40

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: agm006232995).

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 agm006232995
data_agm006232995
_cell_length_a     8.64663
_cell_length_b     8.64663
_cell_length_c     10.39612
_cell_angle_alpha  85.97901
_cell_angle_beta   85.97901
_cell_angle_gamma  61.77997
_cell_volume       682.58127
_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
  Zn1 Zn 0.94459 0.65523 0.42450 1.00000
  Zn2 Zn 0.32520 0.63642 0.54666 1.00000
  Zn3 Zn 0.34477 0.05541 0.07550 1.00000
  Zn4 Zn 0.36358 0.67480 0.95334 1.00000
  Zn5 Zn 0.63642 0.32520 0.04666 1.00000
  Zn6 Zn 0.65523 0.94459 0.92450 1.00000
  Zn7 Zn 0.05541 0.34477 0.57550 1.00000
  Zn8 Zn 0.67480 0.36358 0.45334 1.00000
  Ni1 Ni 0.00560 0.69606 0.76769 1.00000
  Ni2 Ni 0.69606 0.00560 0.26769 1.00000
  Ni3 Ni 0.47493 0.85677 0.44991 1.00000
  Ni4 Ni 0.85677 0.47493 0.94991 1.00000
  Ni5 Ni 0.14323 0.52507 0.05009 1.00000
  Ni6 Ni 0.82069 0.17931 0.75000 1.00000
  Ni7 Ni 0.17931 0.82069 0.25000 1.00000
  Ni8 Ni 0.52507 0.14323 0.55009 1.00000
  Ni9 Ni 0.99440 0.30394 0.23231 1.00000
  Ni10 Ni 0.30394 0.99440 0.73231 1.00000
  Te1 Te 0.33995 0.33561 0.79889 1.00000
  Te2 Te 0.00000 0.00000 0.50000 1.00000
  Te3 Te 0.00000 0.00000 0.00000 1.00000
  Te4 Te 0.33561 0.33995 0.29889 1.00000
  Te5 Te 0.66005 0.66439 0.20111 1.00000
  Te6 Te 0.66439 0.66005 0.70111 1.00000
  O1 O 0.40164 0.10222 0.88691 1.00000
  O2 O 0.08447 0.76046 0.93746 1.00000
  O3 O 0.24273 0.56526 0.20688 1.00000
  O4 O 0.07661 0.06597 0.33593 1.00000
  O5 O 0.23954 0.91553 0.56254 1.00000
  O6 O 0.93403 0.92339 0.16407 1.00000
  O7 O 0.42059 0.40328 0.44807 1.00000
  O8 O 0.76140 0.09886 0.93343 1.00000
  O9 O 0.23860 0.90114 0.06657 1.00000
  O10 O 0.72524 0.76840 0.34062 1.00000
  O11 O 0.25206 0.55904 0.70579 1.00000
  O12 O 0.27476 0.23160 0.65938 1.00000
  O13 O 0.91553 0.23954 0.06254 1.00000
  O14 O 0.10183 0.44309 0.88074 1.00000
  O15 O 0.44096 0.74794 0.79421 1.00000
  O16 O 0.57941 0.59672 0.55193 1.00000
  O17 O 0.74794 0.44096 0.29421 1.00000
  O18 O 0.55691 0.89817 0.61926 1.00000
  O19 O 0.43474 0.75727 0.29312 1.00000
  O20 O 0.55904 0.25206 0.20579 1.00000
  O21 O 0.10222 0.40164 0.38691 1.00000
  O22 O 0.89817 0.55691 0.11926 1.00000
  O23 O 0.90114 0.23860 0.56657 1.00000
  O24 O 0.40328 0.42059 0.94807 1.00000
  O25 O 0.75727 0.43474 0.79312 1.00000
  O26 O 0.06597 0.07661 0.83593 1.00000
  O27 O 0.76840 0.72524 0.84062 1.00000
  O28 O 0.59672 0.57941 0.05193 1.00000
  O29 O 0.76046 0.08447 0.43746 1.00000
  O30 O 0.44309 0.10183 0.38074 1.00000
  O31 O 0.59836 0.89778 0.11309 1.00000
  O32 O 0.92339 0.93403 0.66407 1.00000
  O33 O 0.09886 0.76140 0.43343 1.00000
  O34 O 0.23160 0.27476 0.15938 1.00000
  O35 O 0.56526 0.24273 0.70688 1.00000
  O36 O 0.89778 0.59836 0.61309 1.00000

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