InH20Rh(Cl3O5)2

Alexandria ALEX

Alex-ID: agm006328343 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula

InH20Rh(Cl3O5)2

Alex-ID

agm006328343

Elements

Sites

Space group

P2_1/c (#14)

Crystal system

monoclinic

Volume

934.05

Å³

Cell a

7.0596

Cell b

10.6464

Cell c

12.4633

α angle

89.90

β angle

89.82

γ angle

85.67

Composition

Element Composition (atomic fraction)

Composition Info

Formula

InH20Rh(Cl3O5)2

2.00 · 2.6%

40.00 · 52.6%

2.00 · 2.6%

12.00 · 15.8%

20.00 · 26.3%

Energy & Stability

Energy above hull

0.0132

eV/atom

Formation energy

-1.3542

eV/atom

Corrected total energy

-366.9623

Raw total energy

-352.9166

Electronic Structure

Indirect band gap

1.7707

Direct band gap

1.7707

DOS at Fermi level

0.0000

Total magnetisation

0.3389

μB

Additional Information

Prototype ID

ABC6D10E20_0_spg14

Decomposition

InRhCl6 H2O

Computed at

2025-01-19 18:20:28

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: agm006328343).

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…

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm006328343
data_agm006328343
_cell_length_a     7.05959
_cell_length_b     10.64642
_cell_length_c     12.46325
_cell_angle_alpha  89.90477
_cell_angle_beta   89.82348
_cell_angle_gamma  85.66707
_cell_volume       934.04690
_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
  In1 In 0.49938 0.49916 0.50020 1.00000
  In2 In 0.00091 0.00061 0.00028 1.00000
  H1 H 0.06005 0.20034 0.13589 1.00000
  H2 H 0.85938 0.09191 0.67544 1.00000
  H3 H 0.51434 0.76668 0.83709 1.00000
  H4 H 0.92202 0.89421 0.19619 1.00000
  H5 H 0.48651 0.23605 0.16227 1.00000
  H6 H 0.14467 0.62470 0.44755 1.00000
  H7 H 0.82867 0.80869 0.10238 1.00000
  H8 H 0.98702 0.73550 0.33786 1.00000
  H9 H 0.64525 0.12601 0.05241 1.00000
  H10 H 0.92832 0.95202 0.35873 1.00000
  H11 H 0.85410 0.37335 0.55260 1.00000
  H12 H 0.67174 0.69073 0.60139 1.00000
  H13 H 0.74858 0.21205 0.96446 1.00000
  H14 H 0.96059 0.39372 0.71901 1.00000
  H15 H 0.07127 0.04580 0.64169 1.00000
  H16 H 0.25942 0.11570 0.13441 1.00000
  H17 H 0.24701 0.71057 0.53547 1.00000
  H18 H 0.57827 0.60585 0.69586 1.00000
  H19 H 0.25346 0.78929 0.03567 1.00000
  H20 H 0.03736 0.60392 0.28116 1.00000
  H21 H 0.94194 0.80101 0.86426 1.00000
  H22 H 0.56028 0.69880 0.36385 1.00000
  H23 H 0.01191 0.26252 0.66193 1.00000
  H24 H 0.63864 0.40668 0.17462 1.00000
  H25 H 0.36083 0.59630 0.82538 1.00000
  H26 H 0.46640 0.89986 0.78212 1.00000
  H27 H 0.35685 0.87587 0.94814 1.00000
  H28 H 0.53648 0.10401 0.21861 1.00000
  H29 H 0.23900 0.38399 0.63467 1.00000
  H30 H 0.17196 0.19248 0.89702 1.00000
  H31 H 0.75959 0.61434 0.36563 1.00000
  H32 H 0.75161 0.28770 0.46454 1.00000
  H33 H 0.14023 0.90587 0.32488 1.00000
  H34 H 0.57261 0.55067 0.85927 1.00000
  H35 H 0.74262 0.88570 0.86608 1.00000
  H36 H 0.42669 0.45253 0.14134 1.00000
  H37 H 0.07856 0.10580 0.80394 1.00000
  H38 H 0.43818 0.29938 0.63627 1.00000
  H39 H 0.42101 0.39389 0.30413 1.00000
  H40 H 0.32784 0.30760 0.39798 1.00000
  Rh1 Rh 0.00033 0.50062 0.99962 1.00000
  Rh2 Rh 0.49926 0.99908 0.49974 1.00000
  Cl1 Cl 0.24007 0.14081 0.44856 1.00000
  Cl2 Cl 0.05797 0.62041 0.84317 1.00000
  Cl3 Cl 0.25967 0.35870 0.94843 1.00000
  Cl4 Cl 0.70780 0.11333 0.39355 1.00000
  Cl5 Cl 0.79244 0.38723 0.89337 1.00000
  Cl6 Cl 0.94255 0.38094 0.15616 1.00000
  Cl7 Cl 0.75870 0.85759 0.55089 1.00000
  Cl8 Cl 0.74088 0.64247 0.05080 1.00000
  Cl9 Cl 0.44391 0.87995 0.34312 1.00000
  Cl10 Cl 0.29065 0.88498 0.60586 1.00000
  Cl11 Cl 0.20816 0.61402 0.10590 1.00000
  Cl12 Cl 0.55473 0.11803 0.65656 1.00000
  O1 O 0.50322 0.38991 0.18501 1.00000
  O2 O 0.61749 0.61046 0.37233 1.00000
  O3 O 0.13897 0.10504 0.87787 1.00000
  O4 O 0.98805 0.64168 0.34876 1.00000
  O5 O 0.99479 0.10866 0.68526 1.00000
  O6 O 0.00468 0.88945 0.31483 1.00000
  O7 O 0.76113 0.37539 0.49090 1.00000
  O8 O 0.88472 0.88938 0.87269 1.00000
  O9 O 0.51423 0.86021 0.84916 1.00000
  O10 O 0.63797 0.60363 0.62148 1.00000
  O11 O 0.23753 0.62279 0.50927 1.00000
  O12 O 0.26316 0.87724 0.00975 1.00000
  O13 O 0.36132 0.39492 0.37847 1.00000
  O14 O 0.86208 0.89586 0.12207 1.00000
  O15 O 0.73888 0.12424 0.99074 1.00000
  O16 O 0.48769 0.14228 0.15118 1.00000
  O17 O 0.11736 0.11198 0.12767 1.00000
  O18 O 0.38111 0.38774 0.62790 1.00000
  O19 O 0.49646 0.61272 0.81491 1.00000
  O20 O 0.01051 0.35641 0.65134 1.00000

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