DyTiI5O16
Alexandria ALEXAlex-ID: agm022086863 · Space group: P2_1/c (#14)
Basic Information
Formula
DyTiI5O16
Alex-ID
agm022086863
Elements
4
Sites
92
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
1,387.78
ų
Cell a
7.4504
Å
Cell b
17.9952
Å
Cell c
12.4658
Å
α angle
90.00
°
β angle
123.87
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
DyTiI5O16
Dy
4.00 · 4.3%
Ti
4.00 · 4.3%
I
20.00 · 21.7%
O
64.00 · 69.6%
Energy & Stability
Energy above hull
0.0101
eV/atom
Formation energy
-1.5164
eV/atom
Corrected total energy
-537.8306
eV
Raw total energy
-492.8840
eV
Electronic Structure
Indirect band gap
2.8201
eV
Direct band gap
2.8201
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
ABC5D16_1_spg14
Decomposition
TiI2O7 Dy(IO3)3
Computed at
2025-01-06 07:18:34.107986
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: agm022086863).
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 agm022086863
data_agm022086863
_cell_length_a 7.45044
_cell_length_b 17.99524
_cell_length_c 12.46577
_cell_angle_alpha 90.00000
_cell_angle_beta 123.86543
_cell_angle_gamma 90.00000
_cell_volume 1387.77512
_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 0.50066 0.76708 0.25333 1.00000
Dy2 Dy 0.50066 0.73292 0.75333 1.00000
Dy3 Dy 0.49934 0.23292 0.74667 1.00000
Dy4 Dy 0.49934 0.26708 0.24667 1.00000
Ti1 Ti 0.00789 0.00318 0.27049 1.00000
Ti2 Ti 0.00789 0.49682 0.77049 1.00000
Ti3 Ti 0.99211 0.99682 0.72951 1.00000
Ti4 Ti 0.99211 0.50318 0.22951 1.00000
I1 I 0.97311 0.87887 0.06388 1.00000
I2 I 0.97311 0.62113 0.56388 1.00000
I3 I 0.02689 0.12113 0.93612 1.00000
I4 I 0.02689 0.37887 0.43612 1.00000
I5 I 0.39039 0.63291 0.45145 1.00000
I6 I 0.39039 0.86709 0.95145 1.00000
I7 I 0.60961 0.36709 0.54855 1.00000
I8 I 0.60961 0.13291 0.04855 1.00000
I9 I 0.16498 0.83536 0.43926 1.00000
I10 I 0.16498 0.66464 0.93926 1.00000
I11 I 0.83502 0.16464 0.56074 1.00000
I12 I 0.83502 0.33536 0.06074 1.00000
I13 I 0.18561 0.18493 0.40404 1.00000
I14 I 0.18561 0.31507 0.90404 1.00000
I15 I 0.81439 0.81507 0.59596 1.00000
I16 I 0.81439 0.68493 0.09596 1.00000
I17 I 0.49878 0.99207 0.25938 1.00000
I18 I 0.49878 0.50793 0.75938 1.00000
I19 I 0.50122 0.00793 0.74062 1.00000
I20 I 0.50122 0.49207 0.24062 1.00000
O1 O 0.85319 0.91200 0.15233 1.00000
O2 O 0.85319 0.58800 0.65233 1.00000
O3 O 0.14681 0.08800 0.84767 1.00000
O4 O 0.14681 0.41200 0.34767 1.00000
O5 O 0.15957 0.81254 0.18832 1.00000
O6 O 0.15957 0.68746 0.68832 1.00000
O7 O 0.84043 0.18746 0.81168 1.00000
O8 O 0.84043 0.31254 0.31168 1.00000
O9 O 0.75545 0.80546 0.97455 1.00000
O10 O 0.75545 0.69454 0.47455 1.00000
O11 O 0.24455 0.19454 0.02545 1.00000
O12 O 0.24455 0.30546 0.52545 1.00000
O13 O 0.15126 0.57215 0.38901 1.00000
O14 O 0.15126 0.92785 0.88901 1.00000
O15 O 0.84874 0.42785 0.61099 1.00000
O16 O 0.84874 0.07215 0.11099 1.00000
O17 O 0.30078 0.70248 0.52346 1.00000
O18 O 0.30078 0.79752 0.02346 1.00000
O19 O 0.69922 0.29752 0.47654 1.00000
O20 O 0.69922 0.20248 0.97654 1.00000
O21 O 0.29512 0.68595 0.30488 1.00000
O22 O 0.29512 0.81405 0.80488 1.00000
O23 O 0.70488 0.31405 0.69512 1.00000
O24 O 0.70488 0.18595 0.19512 1.00000
O25 O 0.18984 0.93724 0.41998 1.00000
O26 O 0.18984 0.56276 0.91998 1.00000
O27 O 0.81016 0.06276 0.58002 1.00000
O28 O 0.81016 0.43724 0.08002 1.00000
O29 O 0.90209 0.83124 0.42009 1.00000
O30 O 0.90209 0.66876 0.92009 1.00000
O31 O 0.09791 0.16876 0.57991 1.00000
O32 O 0.09791 0.33124 0.07991 1.00000
O33 O 0.34190 0.83972 0.61480 1.00000
O34 O 0.34190 0.66028 0.11480 1.00000
O35 O 0.65810 0.16028 0.38520 1.00000
O36 O 0.65810 0.33972 0.88520 1.00000
O37 O 0.24863 0.22958 0.29669 1.00000
O38 O 0.24863 0.27042 0.79669 1.00000
O39 O 0.75137 0.77042 0.70331 1.00000
O40 O 0.75137 0.72958 0.20331 1.00000
O41 O 0.20334 0.08468 0.36600 1.00000
O42 O 0.20334 0.41532 0.86600 1.00000
O43 O 0.79666 0.91532 0.63400 1.00000
O44 O 0.79666 0.58468 0.13400 1.00000
O45 O 0.45310 0.17853 0.55757 1.00000
O46 O 0.45310 0.32147 0.05757 1.00000
O47 O 0.54690 0.82147 0.44243 1.00000
O48 O 0.54690 0.67853 0.94243 1.00000
O49 O 0.40244 0.04752 0.11371 1.00000
O50 O 0.40244 0.45248 0.61371 1.00000
O51 O 0.59756 0.95248 0.88629 1.00000
O52 O 0.59756 0.54752 0.38629 1.00000
O53 O 0.50540 0.89850 0.20342 1.00000
O54 O 0.50540 0.60150 0.70342 1.00000
O55 O 0.49460 0.10150 0.79658 1.00000
O56 O 0.49460 0.39850 0.29658 1.00000
O57 O 0.18867 0.97516 0.19574 1.00000
O58 O 0.18867 0.52484 0.69574 1.00000
O59 O 0.81133 0.02484 0.80426 1.00000
O60 O 0.81133 0.47516 0.30426 1.00000
O61 O 0.80121 0.01123 0.30024 1.00000
O62 O 0.80121 0.48877 0.80024 1.00000
O63 O 0.19879 0.98877 0.69976 1.00000
O64 O 0.19879 0.51123 0.19976 1.00000
