Sm2Ni3Te4(BrO3)4

Alexandria ALEX

Alex-ID: agm010228723 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

Sm2Ni3Te4(BrO3)4

Alex-ID

agm010228723

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

507.11

Å³

Cell a

5.5582

Cell b

8.3264

Cell c

12.1867

α angle

76.06

β angle

69.69

γ angle

77.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Sm2Ni3Te4(BrO3)4

2.00 · 8.0%

3.00 · 12.0%

4.00 · 16.0%

12.00 · 48.0%

Energy & Stability

Energy above hull

0.0188

eV/atom

Formation energy

-1.6961

eV/atom

Corrected total energy

-147.9576

Raw total energy

-133.0381

Electronic Structure

Indirect band gap

2.6850

Direct band gap

2.7409

DOS at Fermi level

0.0000

Total magnetisation

5.9749

μB

Additional Information

Prototype ID

A2B3C4D4E12_6_spg2

Decomposition

SmNiTe2BrO6 NiBr2

Computed at

2024-10-31 09:04:39.572334

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: agm010228723).

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 agm010228723
data_agm010228723
_cell_length_a     5.55818
_cell_length_b     8.32636
_cell_length_c     12.18666
_cell_angle_alpha  76.05977
_cell_angle_beta   69.68614
_cell_angle_gamma  76.99683
_cell_volume       507.10652
_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
  Sm1 Sm 0.68352 0.16747 0.50936 1.00000
  Sm2 Sm 0.31648 0.83253 0.49064 1.00000
  Ni1 Ni 0.67373 0.51074 0.26921 1.00000
  Ni2 Ni 0.32627 0.48926 0.73079 1.00000
  Ni3 Ni 0.00000 0.50000 0.50000 1.00000
  Te1 Te 0.74306 0.71409 0.70770 1.00000
  Te2 Te 0.25694 0.28591 0.29230 1.00000
  Te3 Te 0.07741 0.14224 0.71496 1.00000
  Te4 Te 0.92259 0.85776 0.28504 1.00000
  Br1 Br 0.38759 0.62786 0.13383 1.00000
  Br2 Br 0.61241 0.37214 0.86617 1.00000
  Br3 Br 0.92186 0.29324 0.13852 1.00000
  Br4 Br 0.07814 0.70676 0.86148 1.00000
  O1 O 0.66414 0.99626 0.38781 1.00000
  O2 O 0.33586 0.00374 0.61219 1.00000
  O3 O 0.91957 0.40822 0.37066 1.00000
  O4 O 0.08043 0.59178 0.62934 1.00000
  O5 O 0.86352 0.91698 0.61178 1.00000
  O6 O 0.13648 0.08302 0.38822 1.00000
  O7 O 0.39353 0.36721 0.39676 1.00000
  O8 O 0.60647 0.63279 0.60324 1.00000
  O9 O 0.92350 0.27205 0.59827 1.00000
  O10 O 0.07650 0.72795 0.40173 1.00000
  O11 O 0.34730 0.27035 0.68550 1.00000
  O12 O 0.65270 0.72965 0.31450 1.00000

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