Cs3HPdSe2(BrO3)2

Alexandria ALEX

Alex-ID: agm006280171 · Space group: P2_1 (#4)

Alexandria Database API

Basic Information

Formula

Cs3HPdSe2(BrO3)2

Alex-ID

agm006280171

Elements

Sites

Space group

P2_1 (#4)

Crystal system

monoclinic

Volume

820.29

Å³

Cell a

7.9826

Cell b

10.3652

Cell c

10.4487

α angle

71.59

β angle

90.00

γ angle

90.01

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Cs3HPdSe2(BrO3)2

6.00 · 20.0%

2.00 · 6.7%

4.00 · 13.3%

12.00 · 40.0%

Energy & Stability

Energy above hull

0.0256

eV/atom

Formation energy

-1.4400

eV/atom

Corrected total energy

-145.3563

Raw total energy

-136.9288

Electronic Structure

Indirect band gap

1.6964

Direct band gap

1.7030

DOS at Fermi level

0.0000

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

ABC2D2E3F6_0_spg36

Decomposition

Cs2Se2O5 Cs2PdBr4 CsHSeO3 PdO

Computed at

2025-02-03 15:26:17

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: agm006280171).

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 agm006280171
data_agm006280171
_cell_length_a     7.98259
_cell_length_b     10.36522
_cell_length_c     10.44868
_cell_angle_alpha  71.58994
_cell_angle_beta   90.00195
_cell_angle_gamma  90.00551
_cell_volume       820.29054
_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 0.89789 0.57440 0.85353 1.00000
  Cs2 Cs 0.89932 0.15351 0.42368 1.00000
  Cs3 Cs 0.39789 0.42563 0.14648 1.00000
  Cs4 Cs 0.39936 0.84648 0.57633 1.00000
  Cs5 Cs 0.71726 0.12515 0.87708 1.00000
  Cs6 Cs 0.21726 0.87485 0.12294 1.00000
  H1 H 0.48226 0.46259 0.51622 1.00000
  H2 H 0.98224 0.53743 0.48377 1.00000
  Pd1 Pd 0.25263 0.25111 0.75225 1.00000
  Pd2 Pd 0.75260 0.74887 0.24773 1.00000
  Se1 Se 0.40246 0.45399 0.76174 1.00000
  Se2 Se 0.40005 0.23987 0.55110 1.00000
  Se3 Se 0.90246 0.54600 0.23826 1.00000
  Se4 Se 0.90001 0.76014 0.44890 1.00000
  Br1 Br 0.11928 0.23828 0.97265 1.00000
  Br2 Br 0.11770 0.02704 0.76109 1.00000
  Br3 Br 0.61924 0.76169 0.02734 1.00000
  Br4 Br 0.61772 0.97295 0.23890 1.00000
  O1 O 0.29372 0.56317 0.81762 1.00000
  O2 O 0.29912 0.18798 0.43700 1.00000
  O3 O 0.79373 0.43681 0.18237 1.00000
  O4 O 0.79908 0.81201 0.56301 1.00000
  O5 O 0.56475 0.39268 0.86660 1.00000
  O6 O 0.56926 0.14154 0.60440 1.00000
  O7 O 0.06474 0.60734 0.13340 1.00000
  O8 O 0.06922 0.85851 0.39559 1.00000
  O9 O 0.48037 0.54325 0.60734 1.00000
  O10 O 0.47971 0.40054 0.45225 1.00000
  O11 O 0.98036 0.45674 0.39267 1.00000
  O12 O 0.97969 0.59946 0.54774 1.00000

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