Y(NO3)3
Alexandria ALEXAlex-ID: agm003273669 · Space group: P2_1/c (#14)
Basic Information
Formula
Y(NO3)3
Alex-ID
agm003273669
Elements
3
Sites
52
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
704.89
ų
Cell a
6.2289
Å
Cell b
9.9280
Å
Cell c
11.4055
Å
α angle
91.99
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Y(NO3)3
Y
4.00 · 7.7%
N
12.00 · 23.1%
O
36.00 · 69.2%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-1.5390
eV/atom
Corrected total energy
-379.8059
eV
Raw total energy
-354.5235
eV
Electronic Structure
Indirect band gap
3.2915
eV
Direct band gap
3.2915
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
AB3C9_14_spg14
Decomposition
Y(NO3)3
Computed at
2022-05-14 20:25:48.202740
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: agm003273669).
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 agm003273669
data_agm003273669
_cell_length_a 6.22887
_cell_length_b 9.92801
_cell_length_c 11.40553
_cell_angle_alpha 91.99301
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 704.89454
_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
Y1 Y 0.31053 0.28804 0.26730 1.00000
Y2 Y 0.81053 0.21196 0.73270 1.00000
Y3 Y 0.68947 0.71196 0.73270 1.00000
Y4 Y 0.18947 0.78804 0.26730 1.00000
N1 N 0.60523 0.17809 0.50961 1.00000
N2 N 0.10523 0.32191 0.49039 1.00000
N3 N 0.39477 0.82191 0.49039 1.00000
N4 N 0.89477 0.67809 0.50961 1.00000
N5 N 0.25741 0.19488 0.78136 1.00000
N6 N 0.75741 0.30512 0.21864 1.00000
N7 N 0.74259 0.80512 0.21864 1.00000
N8 N 0.24259 0.69488 0.78136 1.00000
N9 N 0.28180 0.53331 0.12788 1.00000
N10 N 0.78180 0.96669 0.87212 1.00000
N11 N 0.71820 0.46669 0.87212 1.00000
N12 N 0.21820 0.03331 0.12788 1.00000
O1 O 0.56722 0.28186 0.57556 1.00000
O2 O 0.06722 0.21814 0.42444 1.00000
O3 O 0.43278 0.71814 0.42444 1.00000
O4 O 0.93278 0.78186 0.57556 1.00000
O5 O 0.72697 0.08829 0.55034 1.00000
O6 O 0.22697 0.41171 0.44966 1.00000
O7 O 0.27303 0.91171 0.44966 1.00000
O8 O 0.77303 0.58829 0.55034 1.00000
O9 O 0.52793 0.16399 0.40868 1.00000
O10 O 0.02793 0.33601 0.59132 1.00000
O11 O 0.47207 0.83601 0.59132 1.00000
O12 O 0.97207 0.66399 0.40868 1.00000
O13 O 0.16339 0.10422 0.71830 1.00000
O14 O 0.66339 0.39578 0.28170 1.00000
O15 O 0.83661 0.89578 0.28170 1.00000
O16 O 0.33661 0.60422 0.71830 1.00000
O17 O 0.45492 0.18873 0.80188 1.00000
O18 O 0.95492 0.31127 0.19812 1.00000
O19 O 0.54508 0.81127 0.19812 1.00000
O20 O 0.04508 0.68873 0.80188 1.00000
O21 O 0.14478 0.29094 0.82420 1.00000
O22 O 0.64478 0.20906 0.17580 1.00000
O23 O 0.85522 0.70906 0.17580 1.00000
O24 O 0.35522 0.79094 0.82420 1.00000
O25 O 0.26131 0.54427 0.24200 1.00000
O26 O 0.76131 0.95573 0.75800 1.00000
O27 O 0.73869 0.45573 0.75800 1.00000
O28 O 0.23869 0.04427 0.24200 1.00000
O29 O 0.32833 0.41838 0.08539 1.00000
O30 O 0.82833 0.08162 0.91461 1.00000
O31 O 0.67167 0.58162 0.91461 1.00000
O32 O 0.17167 0.91838 0.08539 1.00000
O33 O 0.25384 0.63515 0.06991 1.00000
O34 O 0.75384 0.86485 0.93009 1.00000
O35 O 0.74616 0.36485 0.93009 1.00000
O36 O 0.24616 0.13515 0.06991 1.00000
