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CsAlH2CO5

Alexandria ALEX

Alex-ID: agm007377534 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
CsAlH2CO5
Alex-ID
agm007377534
Elements
5
Sites
20
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
259.87
ų
Cell a
7.2361
Å
Cell b
7.2361
Å
Cell c
5.8436
Å
α angle
90.00
°
β angle
90.00
°
γ angle
121.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsAlH2CO5
Cs
2.00 · 10.0%
Al
2.00 · 10.0%
H
4.00 · 20.0%
C
2.00 · 10.0%
O
10.00 · 50.0%

Energy & Stability

Energy above hull
0.0097
eV/atom
Formation energy
-2.2100
eV/atom
Corrected total energy
-134.3919
eV
Raw total energy
-127.3690
eV

Electronic Structure

Indirect band gap
4.6589
eV
Direct band gap
4.6589
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2E5_16_spg63

Decomposition

AlHO2 CsHCO3

Computed at

2024-05-03 22:58:12.684092

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: agm007377534).

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 agm007377534
data_agm007377534
_cell_length_a     7.23611
_cell_length_b     7.23611
_cell_length_c     5.84365
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  121.86262
_cell_volume       259.87478
_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 0.35057 0.64943 0.75000 1.00000
  Cs2 Cs 0.64943 0.35057 0.25000 1.00000
  Al1 Al 0.00000 0.00000 0.00000 1.00000
  Al2 Al 0.00000 0.00000 0.50000 1.00000
  H1 H 0.16095 0.33184 0.25000 1.00000
  H2 H 0.83905 0.66816 0.75000 1.00000
  H3 H 0.66816 0.83905 0.25000 1.00000
  H4 H 0.33184 0.16095 0.75000 1.00000
  C1 C 0.20031 0.79969 0.25000 1.00000
  C2 C 0.79969 0.20031 0.75000 1.00000
  O1 O 0.80246 0.83777 0.25000 1.00000
  O2 O 0.19754 0.16223 0.75000 1.00000
  O3 O 0.16223 0.19754 0.25000 1.00000
  O4 O 0.83777 0.80246 0.75000 1.00000
  O5 O 0.14820 0.85180 0.05560 1.00000
  O6 O 0.85180 0.14820 0.55560 1.00000
  O7 O 0.14820 0.85180 0.44440 1.00000
  O8 O 0.85180 0.14820 0.94440 1.00000
  O9 O 0.30103 0.69897 0.25000 1.00000
  O10 O 0.69897 0.30103 0.75000 1.00000
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