Dy2Cu3Te4(BrO3)4

Alexandria ALEX

Alex-ID: agm010229960 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

Dy2Cu3Te4(BrO3)4

Alex-ID

agm010229960

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

459.50

Å³

Cell a

5.5762

Cell b

8.2779

Cell c

12.0970

α angle

57.31

β angle

81.48

γ angle

78.20

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Dy2Cu3Te4(BrO3)4

2.00 · 8.0%

3.00 · 12.0%

4.00 · 16.0%

12.00 · 48.0%

Energy & Stability

Energy above hull

0.0151

eV/atom

Formation energy

-1.7005

eV/atom

Corrected total energy

-142.9576

Raw total energy

-134.5302

Electronic Structure

Indirect band gap

0.1228

Direct band gap

0.2234

DOS at Fermi level

2.0906

Total magnetisation

-0.9299

μB

Additional Information

Prototype ID

A2B3C4D4E12_0_spg2

Decomposition

Dy2TeO6 Cu3Br4 TeO2

Computed at

2024-12-30 14:16:27

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: agm010229960).

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 agm010229960
data_agm010229960
_cell_length_a     5.57620
_cell_length_b     8.27793
_cell_length_c     12.09702
_cell_angle_alpha  57.30550
_cell_angle_beta   81.47513
_cell_angle_gamma  78.19750
_cell_volume       459.50341
_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
  Dy1 Dy 0.69606 0.16253 0.00613 1.00000
  Dy2 Dy 0.30394 0.83747 0.99387 1.00000
  Cu1 Cu 0.60233 0.66494 0.72729 1.00000
  Cu2 Cu 0.39767 0.33506 0.27271 1.00000
  Cu3 Cu 0.00000 0.50000 0.00000 1.00000
  Te1 Te 0.82680 0.60416 0.22495 1.00000
  Te2 Te 0.17320 0.39584 0.77505 1.00000
  Te3 Te 0.19651 0.02285 0.22925 1.00000
  Te4 Te 0.80349 0.97715 0.77075 1.00000
  Br1 Br 0.23870 0.84330 0.59732 1.00000
  Br2 Br 0.76130 0.15670 0.40268 1.00000
  Br3 Br 0.73681 0.52468 0.59473 1.00000
  Br4 Br 0.26319 0.47532 0.40527 1.00000
  O1 O 0.59931 0.05636 0.87927 1.00000
  O2 O 0.40069 0.94364 0.12073 1.00000
  O3 O 0.87997 0.49163 0.85003 1.00000
  O4 O 0.12003 0.50837 0.14997 1.00000
  O5 O 0.92937 0.85737 0.12248 1.00000
  O6 O 0.07063 0.14263 0.87752 1.00000
  O7 O 0.37238 0.39085 0.89238 1.00000
  O8 O 0.62762 0.60915 0.10762 1.00000
  O9 O 0.96860 0.22285 0.10274 1.00000
  O10 O 0.03140 0.77715 0.89726 1.00000
  O11 O 0.44295 0.17698 0.19340 1.00000
  O12 O 0.55705 0.82302 0.80660 1.00000

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