Navigation

HEAS Data Platform · Materials Science Database

CuH5CSeBr3

Alexandria ALEX

Alex-ID: agm006334801 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
CuH5CSeBr3
Alex-ID
agm006334801
Elements
5
Sites
22
Space group
P1 (#1)
Crystal system
triclinic
Volume
480.12
ų
Cell a
3.7206
Å
Cell b
10.0279
Å
Cell c
12.9084
Å
α angle
87.63
°
β angle
92.39
°
γ angle
87.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CuH5CSeBr3
Cu
2.00 · 9.1%
H
10.00 · 45.5%
C
2.00 · 9.1%
Se
2.00 · 9.1%
Br
6.00 · 27.3%

Energy & Stability

Energy above hull
0.0965
eV/atom
Formation energy
-0.2078
eV/atom
Corrected total energy
-80.7548
eV
Raw total energy
-80.7548
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0038
eV
DOS at Fermi level
5.1345
Total magnetisation
-0.1341
μB

Additional Information

Prototype ID

ABCD3E5_18_spg1

Decomposition

Cu3Br4 H4C CuSe2Br HBr C

Computed at

2024-04-22 15:49:03.392329

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: agm006334801).

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 agm006334801
data_agm006334801
_cell_length_a     3.72063
_cell_length_b     10.02785
_cell_length_c     12.90843
_cell_angle_alpha  87.62802
_cell_angle_beta   92.38563
_cell_angle_gamma  87.08612
_cell_volume       480.11601
_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
  Cu1 Cu 0.99081 0.91020 0.41303 1.00000
  Cu2 Cu 0.94889 0.41359 0.07463 1.00000
  H1 H 0.70159 0.85415 0.02656 1.00000
  H2 H 0.67537 0.98772 0.11626 1.00000
  H3 H 0.29121 0.89131 0.09102 1.00000
  H4 H 0.72235 0.19016 0.81039 1.00000
  H5 H 0.29371 0.96535 0.86791 1.00000
  H6 H 0.34014 0.45673 0.36536 1.00000
  H7 H 0.79884 0.39750 0.38873 1.00000
  H8 H 0.45200 0.31596 0.45526 1.00000
  H9 H 0.59358 0.65329 0.47006 1.00000
  H10 H 0.20712 0.66100 0.83809 1.00000
  C1 C 0.52919 0.93302 0.05776 1.00000
  C2 C 0.53723 0.41169 0.42353 1.00000
  Se1 Se 0.37757 0.06585 0.94621 1.00000
  Se2 Se 0.57507 0.53116 0.53935 1.00000
  Br1 Br 0.48971 0.00351 0.49398 1.00000
  Br2 Br 0.42234 0.52375 0.99897 1.00000
  Br3 Br 0.99195 0.24063 0.19313 1.00000
  Br4 Br 0.98721 0.75208 0.76861 1.00000
  Br5 Br 0.99420 0.74972 0.29416 1.00000
  Br6 Br 0.93606 0.25714 0.73421 1.00000
Get direct link