Navigation

HEAS Data Platform · Materials Science Database

Ho3Cu2(BrO2)2

Alexandria ALEX

Alex-ID: agm002229092 · Space group: I4/mmm (#139)

Basic Information

Formula
Ho3Cu2(BrO2)2
Alex-ID
agm002229092
Elements
4
Sites
11
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
188.38
ų
Cell a
3.8124
Å
Cell b
3.8124
Å
Cell c
13.2338
Å
α angle
98.21
°
β angle
98.21
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho3Cu2(BrO2)2
O
4.00 · 36.4%
Cu
2.00 · 18.2%
Ho
3.00 · 27.3%
Br
2.00 · 18.2%

Energy & Stability

Energy above hull
0.5342
eV/atom
Formation energy
-2.2139
eV/atom
Corrected total energy
-69.5865
eV
Raw total energy
-66.7774
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.3591
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3D4_0_spg139

Decomposition

HoBrO CuBr Ho2O3 Cu

Computed at

2018-07-15 20:19:24

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: agm002229092).

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

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm002229092
data_agm002229092
_cell_length_a     3.81236
_cell_length_b     3.81236
_cell_length_c     13.23384
_cell_angle_alpha  98.20721
_cell_angle_beta   98.20726
_cell_angle_gamma  89.99893
_cell_volume       188.38157
_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
  O1 O 0.07734 0.57782 0.15351 1.00000
  O2 O 0.92266 0.42220 0.84649 1.00000
  O3 O 0.57782 0.07734 0.15351 1.00000
  O4 O 0.42220 0.92266 0.84649 1.00000
  Cu1 Cu 0.54638 0.54639 0.09155 1.00000
  Cu2 Cu 0.45353 0.45353 0.90832 1.00000
  Ho1 Ho 0.87564 0.87564 0.75226 1.00000
  Ho2 Ho 0.12439 0.12439 0.24777 1.00000
  Ho3 Ho 0.00002 0.00002 0.00007 1.00000
  Br1 Br 0.68700 0.68700 0.37467 1.00000
  Br2 Br 0.31301 0.31301 0.62536 1.00000
Get direct link