Cs2CoH4(I2O7)2

Alexandria ALEX

Alex-ID: agm006301752 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

Cs2CoH4(I2O7)2

Alex-ID

agm006301752

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

432.01

Å³

Cell a

8.3811

Cell b

8.4074

Cell c

8.4173

α angle

61.18

β angle

61.79

γ angle

61.07

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Cs2CoH4(I2O7)2

2.00 · 8.0%

1.00 · 4.0%

4.00 · 16.0%

14.00 · 56.0%

Energy & Stability

Energy above hull

0.0221

eV/atom

Formation energy

-1.2108

eV/atom

Corrected total energy

-127.6798

Raw total energy

-115.9737

Electronic Structure

Indirect band gap

2.9489

Direct band gap

3.0181

DOS at Fermi level

0.0000

Total magnetisation

3.0084

μB

Additional Information

Prototype ID

AB2C4D4E14_2_spg5

Decomposition

Co(IO3)2 H2O CsIO3

Computed at

2024-12-05 07:40:34

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: agm006301752).

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 | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm006301752
data_agm006301752
_cell_length_a     8.38106
_cell_length_b     8.40735
_cell_length_c     8.41726
_cell_angle_alpha  61.17533
_cell_angle_beta   61.79129
_cell_angle_gamma  61.06548
_cell_volume       432.01377
_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
  Cs1 Cs 0.32886 0.99693 0.67927 1.00000
  Cs2 Cs 0.86981 0.00494 0.13090 1.00000
  Co1 Co 0.42746 0.50086 0.56703 1.00000
  H1 H 0.07041 0.48777 0.82754 1.00000
  H2 H 0.17486 0.51552 0.93003 1.00000
  H3 H 0.68240 0.61215 0.21091 1.00000
  H4 H 0.77622 0.37492 0.30861 1.00000
  I1 I 0.81878 0.04094 0.63531 1.00000
  I2 I 0.36636 0.96010 0.18976 1.00000
  I3 I 0.36458 0.47282 0.19864 1.00000
  I4 I 0.81027 0.52957 0.63018 1.00000
  O1 O 0.65753 0.49058 0.30760 1.00000
  O2 O 0.18813 0.50202 0.81298 1.00000
  O3 O 0.44072 0.21362 0.24681 1.00000
  O4 O 0.76345 0.78800 0.55684 1.00000
  O5 O 0.90572 0.14533 0.71248 1.00000
  O6 O 0.28976 0.85488 0.10288 1.00000
  O7 O 0.92245 0.14040 0.37632 1.00000
  O8 O 0.62676 0.86089 0.08756 1.00000
  O9 O 0.56518 0.19393 0.66847 1.00000
  O10 O 0.33386 0.80719 0.44250 1.00000
  O11 O 0.14760 0.55869 0.13827 1.00000
  O12 O 0.86563 0.44288 0.84912 1.00000
  O13 O 0.26516 0.47120 0.44870 1.00000
  O14 O 0.55988 0.53388 0.71946 1.00000

Get direct link