Ho2Ni3Te4(BrO3)4

Alexandria ALEX

Alex-ID: agm010228965 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

Ho2Ni3Te4(BrO3)4

Alex-ID

agm010228965

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

466.68

Å³

Cell a

5.4926

Cell b

8.2424

Cell c

10.7551

α angle

99.65

β angle

92.96

γ angle

102.50

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Ho2Ni3Te4(BrO3)4

2.00 · 8.0%

3.00 · 12.0%

4.00 · 16.0%

12.00 · 48.0%

Energy & Stability

Energy above hull

0.0148

eV/atom

Formation energy

-1.7169

eV/atom

Corrected total energy

-148.1888

Raw total energy

-133.2694

Electronic Structure

Indirect band gap

2.6844

Direct band gap

2.7273

DOS at Fermi level

0.0000

Total magnetisation

5.9317

μB

Additional Information

Prototype ID

A2B3C4D4E12_0_spg2

Decomposition

Ho2TeO6 Ni2Te3O8 Ho11Te16BrO48 NiBr2 Ni

Computed at

2024-10-16 02:10:20.838244

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: agm010228965).

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 agm010228965
data_agm010228965
_cell_length_a     5.49258
_cell_length_b     8.24237
_cell_length_c     10.75505
_cell_angle_alpha  99.64719
_cell_angle_beta   92.95622
_cell_angle_gamma  102.50098
_cell_volume       466.67985
_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
  Ho1 Ho 0.69074 0.83125 0.98896 1.00000
  Ho2 Ho 0.30926 0.16875 0.01104 1.00000
  Ni1 Ni 0.56219 0.60616 0.24057 1.00000
  Ni2 Ni 0.43781 0.39384 0.75943 1.00000
  Ni3 Ni 0.00000 0.50000 0.00000 1.00000
  Te1 Te 0.84046 0.17556 0.78208 1.00000
  Te2 Te 0.15954 0.82444 0.21792 1.00000
  Te3 Te 0.18348 0.75287 0.77470 1.00000
  Te4 Te 0.81652 0.24713 0.22530 1.00000
  Br1 Br 0.21142 0.56126 0.38615 1.00000
  Br2 Br 0.78858 0.43874 0.61385 1.00000
  Br3 Br 0.74039 0.88833 0.38390 1.00000
  Br4 Br 0.25961 0.11167 0.61610 1.00000
  O1 O 0.60329 0.05599 0.11601 1.00000
  O2 O 0.39671 0.94401 0.88399 1.00000
  O3 O 0.85674 0.66253 0.13432 1.00000
  O4 O 0.14326 0.33747 0.86568 1.00000
  O5 O 0.92299 0.02066 0.88351 1.00000
  O6 O 0.07701 0.97934 0.11649 1.00000
  O7 O 0.34746 0.68911 0.10528 1.00000
  O8 O 0.65254 0.31089 0.89472 1.00000
  O9 O 0.96610 0.68111 0.89677 1.00000
  O10 O 0.03390 0.31889 0.10323 1.00000
  O11 O 0.44037 0.63827 0.81171 1.00000
  O12 O 0.55963 0.36173 0.18829 1.00000

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