CsDyH4(C2O5)2
Alexandria ALEXAlex-ID: agm006326432 · Space group: P6_222 (#180)
Basic Information
Formula
CsDyH4(C2O5)2
Alex-ID
agm006326432
Elements
5
Sites
60
Space group
P6_222 (#180)
Crystal system
hexagonal
Volume
925.21
ų
Cell a
9.2948
Å
Cell b
9.2948
Å
Cell c
12.3659
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
CsDyH4(C2O5)2
Cs
3.00 · 5.0%
Dy
3.00 · 5.0%
H
12.00 · 20.0%
C
12.00 · 20.0%
O
30.00 · 50.0%
Energy & Stability
Energy above hull
0.0208
eV/atom
Formation energy
-1.9365
eV/atom
Corrected total energy
-430.8780
eV
Raw total energy
-409.8093
eV
Electronic Structure
Indirect band gap
3.4339
eV
Direct band gap
3.4662
eV
DOS at Fermi level
0.0000
Total magnetisation
-0.1762
μB
Additional Information
Prototype ID
ABC4D4E10_2_spg180
Decomposition
CsDy(CO3)2 H2O C CO2
Computed at
2025-01-22 15:37:32
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: agm006326432).
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 agm006326432
data_agm006326432
_cell_length_a 9.29484
_cell_length_b 9.29484
_cell_length_c 12.36586
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 120.00000
_cell_volume 925.20744
_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 0.00000 0.00000 0.50000 1.00000
Cs2 Cs 0.00000 0.00000 0.83333 1.00000
Cs3 Cs 0.00000 0.00000 0.16667 1.00000
Dy1 Dy 0.50000 0.00000 0.50000 1.00000
Dy2 Dy 0.50000 0.50000 0.83333 1.00000
Dy3 Dy 0.00000 0.50000 0.16667 1.00000
H1 H 0.90476 0.62794 0.68151 1.00000
H2 H 0.90476 0.27683 0.65182 1.00000
H3 H 0.27683 0.37206 0.31849 1.00000
H4 H 0.72317 0.09524 0.01484 1.00000
H5 H 0.37206 0.09524 0.98516 1.00000
H6 H 0.62794 0.90476 0.98516 1.00000
H7 H 0.27683 0.90476 0.01484 1.00000
H8 H 0.37206 0.27683 0.34818 1.00000
H9 H 0.09524 0.72317 0.65182 1.00000
H10 H 0.62794 0.72317 0.34818 1.00000
H11 H 0.72317 0.62794 0.31849 1.00000
H12 H 0.09524 0.37206 0.68151 1.00000
C1 C 0.57895 0.78948 0.66667 1.00000
C2 C 0.69303 0.38606 0.00000 1.00000
C3 C 0.30697 0.69303 0.33333 1.00000
C4 C 0.61394 0.30697 0.66667 1.00000
C5 C 0.69303 0.30697 0.33333 1.00000
C6 C 0.78948 0.21052 0.33333 1.00000
C7 C 0.42105 0.21052 0.66667 1.00000
C8 C 0.30697 0.61394 0.00000 1.00000
C9 C 0.21052 0.42105 0.00000 1.00000
C10 C 0.21052 0.78948 0.33333 1.00000
C11 C 0.78948 0.57895 0.00000 1.00000
C12 C 0.38606 0.69303 0.66667 1.00000
O1 O 0.24283 0.68287 0.05473 1.00000
O2 O 0.26168 0.00000 0.00000 1.00000
O3 O 0.55996 0.31713 0.94527 1.00000
O4 O 0.31713 0.75717 0.61194 1.00000
O5 O 0.73832 0.00000 0.00000 1.00000
O6 O 0.34950 0.26217 0.72967 1.00000
O7 O 0.73832 0.73832 0.33333 1.00000
O8 O 0.75717 0.44004 0.27861 1.00000
O9 O 0.08732 0.34950 0.06300 1.00000
O10 O 0.00000 0.26168 0.66667 1.00000
O11 O 0.26217 0.34950 0.93700 1.00000
O12 O 0.31713 0.55996 0.72139 1.00000
O13 O 0.65050 0.91268 0.60367 1.00000
O14 O 0.91268 0.65050 0.06300 1.00000
O15 O 0.91268 0.26217 0.27033 1.00000
O16 O 0.26217 0.91268 0.39633 1.00000
O17 O 0.73783 0.08732 0.39633 1.00000
O18 O 0.65050 0.73783 0.72967 1.00000
O19 O 0.34950 0.08732 0.60367 1.00000
O20 O 0.00000 0.73832 0.66667 1.00000
O21 O 0.44004 0.75717 0.38806 1.00000
O22 O 0.68287 0.44004 0.72139 1.00000
O23 O 0.44004 0.68287 0.94527 1.00000
O24 O 0.08732 0.73783 0.27033 1.00000
O25 O 0.24283 0.55996 0.27861 1.00000
O26 O 0.26168 0.26168 0.33333 1.00000
O27 O 0.68287 0.24283 0.61194 1.00000
O28 O 0.75717 0.31713 0.05473 1.00000
O29 O 0.73783 0.65050 0.93700 1.00000
O30 O 0.55996 0.24283 0.38806 1.00000
