DyH9C5(NO4)2
Alexandria ALEXAlex-ID: agm005286594 · Space group: C222_1 (#20)
Basic Information
Formula
DyH9C5(NO4)2
Alex-ID
agm005286594
Elements
5
Sites
50
Space group
C222_1 (#20)
Crystal system
orthorhombic
Volume
538.61
ų
Cell a
6.7827
Å
Cell b
8.6078
Å
Cell c
9.8288
Å
α angle
90.00
°
β angle
110.18
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
DyH9C5(NO4)2
Dy
2.00 · 4.0%
H
18.00 · 36.0%
C
10.00 · 20.0%
N
4.00 · 8.0%
O
16.00 · 32.0%
Energy & Stability
Energy above hull
0.1087
eV/atom
Formation energy
-1.3231
eV/atom
Corrected total energy
-337.0588
eV
Raw total energy
-325.8222
eV
Electronic Structure
Indirect band gap
4.5322
eV
Direct band gap
4.5750
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
AB2C5D8E9_1_spg20
Decomposition
H6C(NO)2 DyHCO4 H5CNO3 C
Computed at
2024-10-05 13:19:38
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: agm005286594).
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 agm005286594
data_agm005286594
_cell_length_a 6.78273
_cell_length_b 8.60783
_cell_length_c 9.82883
_cell_angle_alpha 90.00000
_cell_angle_beta 110.18440
_cell_angle_gamma 90.00000
_cell_volume 538.61011
_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
Dy1 Dy 0.14203 0.75000 0.28405 1.00000
Dy2 Dy 0.85797 0.25000 0.71595 1.00000
H1 H 0.65598 0.25000 0.31196 1.00000
H2 H 0.34402 0.75000 0.68804 1.00000
H3 H 0.66614 0.17541 0.01700 1.00000
H4 H 0.64914 0.82459 0.98300 1.00000
H5 H 0.33386 0.67541 0.98300 1.00000
H6 H 0.35086 0.32459 0.01700 1.00000
H7 H 0.82858 0.10445 0.19026 1.00000
H8 H 0.63832 0.89555 0.80974 1.00000
H9 H 0.17142 0.60445 0.80974 1.00000
H10 H 0.36168 0.39555 0.19026 1.00000
H11 H 0.68414 0.75000 0.36827 1.00000
H12 H 0.31586 0.25000 0.63173 1.00000
H13 H 0.24815 0.00000 0.00000 1.00000
H14 H 0.75185 0.50000 0.00000 1.00000
H15 H 0.92105 0.43952 0.41933 1.00000
H16 H 0.50172 0.56048 0.58067 1.00000
H17 H 0.07895 0.93952 0.58067 1.00000
H18 H 0.49828 0.06048 0.41933 1.00000
C1 C 0.62414 0.75000 0.24828 1.00000
C2 C 0.37586 0.25000 0.75172 1.00000
C3 C 0.08461 0.00000 0.00000 1.00000
C4 C 0.91539 0.50000 0.00000 1.00000
C5 C 0.98955 0.52247 0.50985 1.00000
C6 C 0.47970 0.47753 0.49015 1.00000
C7 C 0.01045 0.02247 0.49015 1.00000
C8 C 0.52030 0.97753 0.50985 1.00000
C9 C 0.59663 0.25000 0.19325 1.00000
C10 C 0.40337 0.75000 0.80675 1.00000
N1 N 0.70272 0.16945 0.12771 1.00000
N2 N 0.57501 0.83055 0.87229 1.00000
N3 N 0.29728 0.66945 0.87229 1.00000
N4 N 0.42499 0.33055 0.12771 1.00000
O1 O 0.42694 0.76094 0.18433 1.00000
O2 O 0.24261 0.23906 0.81567 1.00000
O3 O 0.57306 0.26094 0.81567 1.00000
O4 O 0.75739 0.73906 0.18433 1.00000
O5 O 0.04619 0.93012 0.10124 1.00000
O6 O 0.94495 0.06988 0.89876 1.00000
O7 O 0.95381 0.43012 0.89876 1.00000
O8 O 0.05505 0.56988 0.10124 1.00000
O9 O 0.06092 0.65027 0.48157 1.00000
O10 O 0.57935 0.34973 0.51843 1.00000
O11 O 0.93908 0.15027 0.51843 1.00000
O12 O 0.42065 0.84973 0.48157 1.00000
O13 O 0.00779 0.98240 0.36561 1.00000
O14 O 0.64218 0.01760 0.63439 1.00000
O15 O 0.99221 0.48240 0.63439 1.00000
O16 O 0.35782 0.51760 0.36561 1.00000
