ErNbH2I4O15
Alexandria ALEXAlex-ID: agm006320100 · Space group: P2_1 (#4)
Basic Information
Formula
ErNbH2I4O15
Alex-ID
agm006320100
Elements
5
Sites
46
Space group
P2_1 (#4)
Crystal system
monoclinic
Volume
652.84
ų
Cell a
7.0789
Å
Cell b
14.3363
Å
Cell c
7.1128
Å
α angle
90.00
°
β angle
115.26
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
ErNbH2I4O15
Er
2.00 · 4.3%
Nb
2.00 · 4.3%
H
4.00 · 8.7%
I
8.00 · 17.4%
O
30.00 · 65.2%
Energy & Stability
Energy above hull
0.0280
eV/atom
Formation energy
-1.5688
eV/atom
Corrected total energy
-275.5343
eV
Raw total energy
-254.4656
eV
Electronic Structure
Indirect band gap
3.1283
eV
Direct band gap
3.1372
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
ABC2D4E15_2_spg4
Decomposition
Er(IO3)3 H2O Nb2O5 I2O5
Computed at
2025-02-28 00:14:02
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: agm006320100).
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 agm006320100
data_agm006320100
_cell_length_a 7.07888
_cell_length_b 14.33634
_cell_length_c 7.11280
_cell_angle_alpha 90.00000
_cell_angle_beta 115.25688
_cell_angle_gamma 90.00000
_cell_volume 652.83849
_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
Er1 Er 0.55263 0.74527 0.39442 1.00000
Er2 Er 0.44737 0.24527 0.60558 1.00000
Nb1 Nb 0.22238 0.56773 0.92504 1.00000
Nb2 Nb 0.77762 0.06773 0.07496 1.00000
H1 H 0.13678 0.97461 0.50684 1.00000
H2 H 0.86322 0.47461 0.49316 1.00000
H3 H 0.34351 0.98372 0.71885 1.00000
H4 H 0.65649 0.48372 0.28115 1.00000
I1 I 0.05404 0.62178 0.34461 1.00000
I2 I 0.94596 0.12178 0.65539 1.00000
I3 I 0.66679 0.50304 0.74166 1.00000
I4 I 0.33321 0.00304 0.25834 1.00000
I5 I 0.73847 0.82622 0.00214 1.00000
I6 I 0.26153 0.32622 0.99786 1.00000
I7 I 0.11889 0.80584 0.72865 1.00000
I8 I 0.88111 0.30584 0.27135 1.00000
O1 O 0.80345 0.68075 0.26265 1.00000
O2 O 0.19655 0.18075 0.73735 1.00000
O3 O 0.21897 0.72622 0.38791 1.00000
O4 O 0.78103 0.22622 0.61209 1.00000
O5 O 0.00642 0.58744 0.07826 1.00000
O6 O 0.99358 0.08744 0.92174 1.00000
O7 O 0.57968 0.58935 0.53318 1.00000
O8 O 0.42032 0.08935 0.46682 1.00000
O9 O 0.93783 0.48984 0.73275 1.00000
O10 O 0.06217 0.98984 0.26725 1.00000
O11 O 0.43736 0.89781 0.41002 1.00000
O12 O 0.56264 0.39781 0.58998 1.00000
O13 O 0.61748 0.76261 0.75933 1.00000
O14 O 0.38252 0.26261 0.24067 1.00000
O15 O 0.67618 0.94787 0.89190 1.00000
O16 O 0.32382 0.44787 0.10810 1.00000
O17 O 0.52159 0.82234 0.07999 1.00000
O18 O 0.47841 0.32234 0.92001 1.00000
O19 O 0.07739 0.84078 0.95307 1.00000
O20 O 0.92261 0.34078 0.04693 1.00000
O21 O 0.05597 0.67536 0.72097 1.00000
O22 O 0.94403 0.17536 0.27903 1.00000
O23 O 0.86407 0.83357 0.52231 1.00000
O24 O 0.13593 0.33357 0.47769 1.00000
O25 O 0.39545 0.64554 0.12461 1.00000
O26 O 0.60455 0.14554 0.87539 1.00000
O27 O 0.35975 0.53479 0.76368 1.00000
O28 O 0.64025 0.03479 0.23632 1.00000
O29 O 0.19232 0.97179 0.66620 1.00000
O30 O 0.80768 0.47179 0.33380 1.00000
