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CoH4SeClO6

Alexandria ALEX

Alex-ID: agm005281879 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
CoH4SeClO6
Alex-ID
agm005281879
Elements
5
Sites
26
Space group
P-1 (#2)
Crystal system
triclinic
Volume
341.76
ų
Cell a
7.2507
Å
Cell b
6.7734
Å
Cell c
7.8858
Å
α angle
72.64
°
β angle
68.22
°
γ angle
78.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CoH4SeClO6
Co
2.00 · 7.7%
H
8.00 · 30.8%
Se
2.00 · 7.7%
Cl
2.00 · 7.7%
O
12.00 · 46.2%

Energy & Stability

Energy above hull
0.0694
eV/atom
Formation energy
-1.1956
eV/atom
Corrected total energy
-140.2378
eV
Raw total energy
-128.0623
eV

Electronic Structure

Indirect band gap
1.0743
eV
Direct band gap
1.0745
eV
DOS at Fermi level
-0.0317
Total magnetisation
6.0234
μB

Additional Information

Prototype ID

ABCD4E6_7_spg2

Decomposition

CoCl4 SeCl2O CoH2SeO5 Cl2O H2O

Computed at

2023-05-10 17:00:49.511603

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: agm005281879).

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 agm005281879
data_agm005281879
_cell_length_a     7.25068
_cell_length_b     6.77341
_cell_length_c     7.88583
_cell_angle_alpha  72.63836
_cell_angle_beta   68.22242
_cell_angle_gamma  78.84441
_cell_volume       341.76219
_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
  Co1 Co 0.50000 0.50000 0.00000 1.00000
  Co2 Co 0.00000 0.00000 0.50000 1.00000
  H1 H 0.50641 0.35745 0.36031 1.00000
  H2 H 0.49359 0.64255 0.63969 1.00000
  H3 H 0.37290 0.57417 0.35312 1.00000
  H4 H 0.62710 0.42583 0.64688 1.00000
  H5 H 0.81306 0.68297 0.53936 1.00000
  H6 H 0.18694 0.31703 0.46064 1.00000
  H7 H 0.90752 0.78751 0.32100 1.00000
  H8 H 0.09248 0.21249 0.67900 1.00000
  Se1 Se 0.75873 0.74727 0.98004 1.00000
  Se2 Se 0.24127 0.25273 0.01996 1.00000
  Cl1 Cl 0.68284 0.16251 0.53018 1.00000
  Cl2 Cl 0.31716 0.83749 0.46982 1.00000
  O1 O 0.92144 0.88154 0.78859 1.00000
  O2 O 0.07856 0.11846 0.21141 1.00000
  O3 O 0.77403 0.48701 0.98293 1.00000
  O4 O 0.22597 0.51299 0.01707 1.00000
  O5 O 0.77283 0.78071 0.17082 1.00000
  O6 O 0.22717 0.21929 0.82918 1.00000
  O7 O 0.39827 0.44139 0.31445 1.00000
  O8 O 0.60173 0.55861 0.68555 1.00000
  O9 O 0.51595 0.78606 0.97556 1.00000
  O10 O 0.48405 0.21394 0.02444 1.00000
  O11 O 0.92957 0.75653 0.44338 1.00000
  O12 O 0.07043 0.24347 0.55662 1.00000
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