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K2Er3Se4(ClO4)3

Alexandria ALEX

Alex-ID: agm010144904 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
K2Er3Se4(ClO4)3
Alex-ID
agm010144904
Elements
5
Sites
48
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
820.72
ų
Cell a
12.5302
Å
Cell b
12.5302
Å
Cell c
16.7399
Å
α angle
47.61
°
β angle
132.39
°
γ angle
154.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2Er3Se4(ClO4)3
K
4.00 · 8.3%
Er
6.00 · 12.5%
Se
8.00 · 16.7%
Cl
6.00 · 12.5%
O
24.00 · 50.0%

Energy & Stability

Energy above hull
0.0230
eV/atom
Formation energy
-2.3476
eV/atom
Corrected total energy
-298.9171
eV
Raw total energy
-282.0621
eV

Electronic Structure

Indirect band gap
3.1285
eV
Direct band gap
3.1322
eV
DOS at Fermi level
0.0000
Total magnetisation
-0.1907
μB

Additional Information

Prototype ID

A2B3C3D4E12_1_spg15

Decomposition

ErSeClO3 Er2(SeO3)3 KCl

Computed at

2025-05-08 15:11:08.166028

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: agm010144904).

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 agm010144904
data_agm010144904
_cell_length_a     12.53018
_cell_length_b     12.53018
_cell_length_c     16.73985
_cell_angle_alpha  47.61390
_cell_angle_beta   132.38610
_cell_angle_gamma  154.39473
_cell_volume       820.71582
_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
  K1 K 0.45716 0.07940 0.27556 1.00000
  K2 K 0.07940 0.45716 0.22444 1.00000
  K3 K 0.54284 0.92060 0.72444 1.00000
  K4 K 0.92060 0.54284 0.77556 1.00000
  Er1 Er 0.25068 0.25068 0.25000 1.00000
  Er2 Er 0.74932 0.74932 0.75000 1.00000
  Er3 Er 0.24972 0.24650 0.91447 1.00000
  Er4 Er 0.24650 0.24972 0.58553 1.00000
  Er5 Er 0.75028 0.75350 0.08553 1.00000
  Er6 Er 0.75350 0.75028 0.41447 1.00000
  Se1 Se 0.93768 0.69174 0.35188 1.00000
  Se2 Se 0.69174 0.93768 0.14812 1.00000
  Se3 Se 0.06232 0.30826 0.64812 1.00000
  Se4 Se 0.30826 0.06232 0.85188 1.00000
  Se5 Se 0.42062 0.18666 0.55573 1.00000
  Se6 Se 0.18666 0.42062 0.94427 1.00000
  Se7 Se 0.57938 0.81334 0.44427 1.00000
  Se8 Se 0.81334 0.57938 0.05573 1.00000
  Cl1 Cl 0.50000 0.00000 0.50000 1.00000
  Cl2 Cl 0.00000 0.50000 0.00000 1.00000
  Cl3 Cl 0.48740 0.97362 0.84338 1.00000
  Cl4 Cl 0.97362 0.48740 0.65662 1.00000
  Cl5 Cl 0.51260 0.02638 0.15662 1.00000
  Cl6 Cl 0.02638 0.51260 0.34338 1.00000
  O1 O 0.63880 0.49865 0.26263 1.00000
  O2 O 0.49865 0.63880 0.23737 1.00000
  O3 O 0.36120 0.50135 0.73737 1.00000
  O4 O 0.50135 0.36120 0.76263 1.00000
  O5 O 0.15003 0.01036 0.87934 1.00000
  O6 O 0.01036 0.15003 0.62066 1.00000
  O7 O 0.84997 0.98964 0.12066 1.00000
  O8 O 0.98964 0.84997 0.37934 1.00000
  O9 O 0.09659 0.93692 0.24074 1.00000
  O10 O 0.93692 0.09659 0.25926 1.00000
  O11 O 0.90341 0.06308 0.75926 1.00000
  O12 O 0.06308 0.90341 0.74074 1.00000
  O13 O 0.12731 0.99814 0.54033 1.00000
  O14 O 0.99814 0.12731 0.95967 1.00000
  O15 O 0.87269 0.00186 0.45967 1.00000
  O16 O 0.00186 0.87269 0.04033 1.00000
  O17 O 0.46758 0.34884 0.42015 1.00000
  O18 O 0.34884 0.46758 0.07985 1.00000
  O19 O 0.53242 0.65116 0.57985 1.00000
  O20 O 0.65116 0.53242 0.92015 1.00000
  O21 O 0.57141 0.41397 0.08559 1.00000
  O22 O 0.41397 0.57141 0.41441 1.00000
  O23 O 0.42859 0.58603 0.91441 1.00000
  O24 O 0.58603 0.42859 0.58559 1.00000
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