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KBa2Al4H8C4BrO20

Alexandria ALEX

Alex-ID: agm006252467 · Space group: P4/nmm (#129)

Alexandria Database API

Basic Information

Formula
KBa2Al4H8C4BrO20
Alex-ID
agm006252467
Elements
7
Sites
80
Space group
P4/nmm (#129)
Crystal system
tetragonal
Volume
984.52
ų
Cell a
11.5507
Å
Cell b
11.5507
Å
Cell c
7.3791
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KBa2Al4H8C4BrO20
K
2.00 · 2.5%
Ba
4.00 · 5.0%
Al
8.00 · 10.0%
H
16.00 · 20.0%
C
8.00 · 10.0%
Br
2.00 · 2.5%
O
40.00 · 50.0%

Energy & Stability

Energy above hull
0.0019
eV/atom
Formation energy
-2.3034
eV/atom
Corrected total energy
-551.4287
eV
Raw total energy
-523.3371
eV

Electronic Structure

Indirect band gap
4.7502
eV
Direct band gap
4.7782
eV
DOS at Fermi level
0.0000
Total magnetisation
0.4736
μB

Additional Information

Prototype ID

ABC2D4E4F8G20_0_spg129

Decomposition

AlHO2 BaCO3 H2O KBr CO2

Computed at

2025-02-07 07:36:45

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: agm006252467).

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 agm006252467
data_agm006252467
_cell_length_a     11.55072
_cell_length_b     11.55072
_cell_length_c     7.37913
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       984.51699
_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 0.50000 0.00000 0.93437 1.00000
  K2 K 0.00000 0.50000 0.06563 1.00000
  Ba1 Ba 0.75000 0.25000 0.00000 1.00000
  Ba2 Ba 0.75000 0.75000 0.00000 1.00000
  Ba3 Ba 0.25000 0.25000 0.00000 1.00000
  Ba4 Ba 0.25000 0.75000 0.00000 1.00000
  Al1 Al 0.34449 0.65551 0.50000 1.00000
  Al2 Al 0.34449 0.34449 0.50000 1.00000
  Al3 Al 0.65551 0.65551 0.50000 1.00000
  Al4 Al 0.65551 0.34449 0.50000 1.00000
  Al5 Al 0.15551 0.84449 0.50000 1.00000
  Al6 Al 0.15551 0.15551 0.50000 1.00000
  Al7 Al 0.84449 0.84449 0.50000 1.00000
  Al8 Al 0.84449 0.15551 0.50000 1.00000
  H1 H 0.50000 0.33773 0.72069 1.00000
  H2 H 0.50000 0.66227 0.72069 1.00000
  H3 H 0.83773 0.00000 0.72069 1.00000
  H4 H 0.16227 0.00000 0.72069 1.00000
  H5 H 0.00000 0.16227 0.27931 1.00000
  H6 H 0.00000 0.83773 0.27931 1.00000
  H7 H 0.66227 0.50000 0.27931 1.00000
  H8 H 0.33773 0.50000 0.27931 1.00000
  H9 H 0.36865 0.86865 0.56468 1.00000
  H10 H 0.36865 0.13135 0.56468 1.00000
  H11 H 0.63135 0.86865 0.56468 1.00000
  H12 H 0.63135 0.13135 0.56468 1.00000
  H13 H 0.13135 0.63135 0.43532 1.00000
  H14 H 0.13135 0.36865 0.43532 1.00000
  H15 H 0.86865 0.63135 0.43532 1.00000
  H16 H 0.86865 0.36865 0.43532 1.00000
  C1 C 0.50000 0.72663 0.19174 1.00000
  C2 C 0.50000 0.27337 0.19174 1.00000
  C3 C 0.22663 0.00000 0.19174 1.00000
  C4 C 0.77337 0.00000 0.19174 1.00000
  C5 C 0.00000 0.77337 0.80826 1.00000
  C6 C 0.00000 0.22663 0.80826 1.00000
  C7 C 0.27337 0.50000 0.80826 1.00000
  C8 C 0.72663 0.50000 0.80826 1.00000
  Br1 Br 0.50000 0.00000 0.45593 1.00000
  Br2 Br 0.00000 0.50000 0.54407 1.00000
  O1 O 0.50000 0.34195 0.58911 1.00000
  O2 O 0.50000 0.65805 0.58911 1.00000
  O3 O 0.84195 0.00000 0.58911 1.00000
  O4 O 0.15805 0.00000 0.58911 1.00000
  O5 O 0.00000 0.15805 0.41089 1.00000
  O6 O 0.00000 0.84195 0.41089 1.00000
  O7 O 0.65805 0.50000 0.41089 1.00000
  O8 O 0.34195 0.50000 0.41089 1.00000
  O9 O 0.31004 0.81004 0.59539 1.00000
  O10 O 0.31004 0.18996 0.59539 1.00000
  O11 O 0.68996 0.81004 0.59539 1.00000
  O12 O 0.68996 0.18996 0.59539 1.00000
  O13 O 0.18996 0.68996 0.40461 1.00000
  O14 O 0.18996 0.31004 0.40461 1.00000
  O15 O 0.81004 0.68996 0.40461 1.00000
  O16 O 0.81004 0.31004 0.40461 1.00000
  O17 O 0.29362 0.59824 0.72930 1.00000
  O18 O 0.29362 0.40176 0.72930 1.00000
  O19 O 0.70638 0.59824 0.72930 1.00000
  O20 O 0.70638 0.40176 0.72930 1.00000
  O21 O 0.09824 0.79362 0.72930 1.00000
  O22 O 0.09824 0.20638 0.72930 1.00000
  O23 O 0.90176 0.79362 0.72930 1.00000
  O24 O 0.90176 0.20638 0.72930 1.00000
  O25 O 0.20638 0.90176 0.27070 1.00000
  O26 O 0.20638 0.09824 0.27070 1.00000
  O27 O 0.79362 0.90176 0.27070 1.00000
  O28 O 0.79362 0.09824 0.27070 1.00000
  O29 O 0.40176 0.70638 0.27070 1.00000
  O30 O 0.40176 0.29362 0.27070 1.00000
  O31 O 0.59824 0.70638 0.27070 1.00000
  O32 O 0.59824 0.29362 0.27070 1.00000
  O33 O 0.50000 0.76610 0.02785 1.00000
  O34 O 0.50000 0.23390 0.02785 1.00000
  O35 O 0.26610 0.00000 0.02785 1.00000
  O36 O 0.73390 0.00000 0.02785 1.00000
  O37 O 0.00000 0.73390 0.97215 1.00000
  O38 O 0.00000 0.26610 0.97215 1.00000
  O39 O 0.23390 0.50000 0.97215 1.00000
  O40 O 0.76610 0.50000 0.97215 1.00000
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