Ho4CuSe5(BrO5)3
Alexandria ALEXAlex-ID: agm011007416 · Space group: C2 (#5)
Basic Information
Formula
Ho4CuSe5(BrO5)3
Alex-ID
agm011007416
Elements
5
Sites
56
Space group
C2 (#5)
Crystal system
monoclinic
Volume
880.79
ų
Cell a
11.6787
Å
Cell b
11.6787
Å
Cell c
17.3342
Å
α angle
55.79
°
β angle
124.21
°
γ angle
152.83
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Ho4CuSe5(BrO5)3
Ho
8.00 · 14.3%
Cu
2.00 · 3.6%
Se
10.00 · 17.9%
Br
6.00 · 10.7%
O
30.00 · 53.6%
Energy & Stability
Energy above hull
0.0162
eV/atom
Formation energy
-2.1513
eV/atom
Corrected total energy
-359.1117
eV
Raw total energy
-338.0430
eV
Electronic Structure
Indirect band gap
1.2188
eV
Direct band gap
1.2697
eV
DOS at Fermi level
-0.0081
Total magnetisation
0.0855
μB
Additional Information
Prototype ID
AB3C4D5E15_0_spg5
Decomposition
CuBr2 HoBrO CuSe2Br SeBr4 Ho2(SeO3)3
Computed at
2025-03-10 10:17:10
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: agm011007416).
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 agm011007416
data_agm011007416
_cell_length_a 11.67867
_cell_length_b 11.67867
_cell_length_c 17.33420
_cell_angle_alpha 55.79030
_cell_angle_beta 124.20970
_cell_angle_gamma 152.82574
_cell_volume 880.79487
_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 0.20620 0.20620 0.00000 1.00000
Ho2 Ho 0.59023 0.77057 0.07002 1.00000
Ho3 Ho 0.38288 0.95888 0.13210 1.00000
Ho4 Ho 0.58890 0.75439 0.29983 1.00000
Ho5 Ho 0.17577 0.17577 0.50000 1.00000
Ho6 Ho 0.95888 0.38288 0.86790 1.00000
Ho7 Ho 0.77057 0.59023 0.92998 1.00000
Ho8 Ho 0.75439 0.58890 0.70017 1.00000
Cu1 Cu 0.27638 0.69636 0.58474 1.00000
Cu2 Cu 0.69636 0.27638 0.41526 1.00000
Se1 Se 0.54880 0.75918 0.85984 1.00000
Se2 Se 0.09213 0.51410 0.07863 1.00000
Se3 Se 0.14259 0.12442 0.78367 1.00000
Se4 Se 0.51410 0.09213 0.92137 1.00000
Se5 Se 0.82563 0.66045 0.47228 1.00000
Se6 Se 0.75918 0.54880 0.14016 1.00000
Se7 Se 0.33173 0.95169 0.69409 1.00000
Se8 Se 0.66045 0.82563 0.52772 1.00000
Se9 Se 0.12442 0.14259 0.21633 1.00000
Se10 Se 0.95169 0.33173 0.30591 1.00000
Br1 Br 0.42108 0.04122 0.27949 1.00000
Br2 Br 0.03946 0.40586 0.49666 1.00000
Br3 Br 0.40586 0.03946 0.50334 1.00000
Br4 Br 0.61157 0.80654 0.68820 1.00000
Br5 Br 0.80654 0.61157 0.31180 1.00000
Br6 Br 0.04122 0.42108 0.72051 1.00000
O1 O 0.81734 0.99961 0.93307 1.00000
O2 O 0.20315 0.58828 0.99856 1.00000
O3 O 0.55605 0.32762 0.06706 1.00000
O4 O 0.47130 0.51633 0.56878 1.00000
O5 O 0.53364 0.56948 0.90662 1.00000
O6 O 0.58828 0.20315 0.00144 1.00000
O7 O 0.45794 0.33637 0.81183 1.00000
O8 O 0.09072 0.04136 0.89379 1.00000
O9 O 0.96575 0.93667 0.39447 1.00000
O10 O 0.08679 0.69250 0.01953 1.00000
O11 O 0.83772 0.98315 0.19570 1.00000
O12 O 0.04136 0.09072 0.10621 1.00000
O13 O 0.75241 0.38688 0.85397 1.00000
O14 O 0.33637 0.45794 0.18817 1.00000
O15 O 0.19635 0.41670 0.34509 1.00000
O16 O 0.99961 0.81734 0.06693 1.00000
O17 O 0.05351 0.56324 0.20979 1.00000
O18 O 0.08853 0.71530 0.76089 1.00000
O19 O 0.93667 0.96575 0.60553 1.00000
O20 O 0.41670 0.19635 0.65491 1.00000
O21 O 0.38688 0.75241 0.14603 1.00000
O22 O 0.32762 0.55605 0.93294 1.00000
O23 O 0.98315 0.83772 0.80430 1.00000
O24 O 0.51633 0.47130 0.43122 1.00000
O25 O 0.69250 0.08679 0.98047 1.00000
O26 O 0.71530 0.08853 0.23911 1.00000
O27 O 0.75907 0.92637 0.42972 1.00000
O28 O 0.92637 0.75907 0.57028 1.00000
O29 O 0.56324 0.05351 0.79021 1.00000
O30 O 0.56948 0.53364 0.09338 1.00000
