Cs2FeCoH4(Br2O7)2

Alexandria ALEX

Alex-ID: agm006298073 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

Cs2FeCoH4(Br2O7)2

Alex-ID

agm006298073

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

481.82

Å³

Cell a

8.8967

Cell b

8.2838

Cell c

8.3169

α angle

115.99

β angle

92.97

γ angle

114.26

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Cs2FeCoH4(Br2O7)2

2.00 · 7.7%

1.00 · 3.8%

4.00 · 15.4%

14.00 · 53.8%

Energy & Stability

Energy above hull

0.1598

eV/atom

Formation energy

-0.9697

eV/atom

Corrected total energy

-131.5768

Raw total energy

-117.1378

Electronic Structure

Indirect band gap

2.4374

Direct band gap

2.4568

DOS at Fermi level

0.0000

Total magnetisation

6.9287

μB

Additional Information

Prototype ID

ABC2D4E4F14_5_spg1

Decomposition

CoHO2 FeHO2 CsBr3 CsO12 H2O Br

Computed at

2024-07-02 12:00:43.485541

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: agm006298073).

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 agm006298073
data_agm006298073
_cell_length_a     8.89675
_cell_length_b     8.28377
_cell_length_c     8.31689
_cell_angle_alpha  115.98734
_cell_angle_beta   92.96710
_cell_angle_gamma  114.25587
_cell_volume       481.82350
_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 0.39175 0.36629 0.04286 1.00000
  Cs2 Cs 0.86415 0.94612 0.08475 1.00000
  Fe1 Fe 0.71406 0.41304 0.62587 1.00000
  Co1 Co 0.33171 0.92786 0.44291 1.00000
  H1 H 0.12636 0.51319 0.47189 1.00000
  H2 H 0.12530 0.77405 0.57934 1.00000
  H3 H 0.02482 0.37831 0.55885 1.00000
  H4 H 0.56787 0.06658 0.31960 1.00000
  Br1 Br 0.29823 0.81352 0.00077 1.00000
  Br2 Br 0.89448 0.38428 0.95533 1.00000
  Br3 Br 0.77608 0.78044 0.50960 1.00000
  Br4 Br 0.34734 0.37903 0.60964 1.00000
  O1 O 0.56403 0.11646 0.44996 1.00000
  O2 O 0.56407 0.66073 0.47309 1.00000
  O3 O 0.24535 0.12832 0.57551 1.00000
  O4 O 0.85403 0.67303 0.60878 1.00000
  O5 O 0.06538 0.36455 0.44849 1.00000
  O6 O 0.22488 0.98139 0.05716 1.00000
  O7 O 0.97465 0.22283 0.90547 1.00000
  O8 O 0.25414 0.72630 0.15724 1.00000
  O9 O 0.68219 0.24685 0.89444 1.00000
  O10 O 0.21426 0.74454 0.53093 1.00000
  O11 O 0.80779 0.70297 0.29794 1.00000
  O12 O 0.55574 0.49891 0.76534 1.00000
  O13 O 0.51342 0.94910 0.06600 1.00000
  O14 O 0.92972 0.46146 0.78701 1.00000

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