Dy6Ti4V2O21
Alexandria ALEXAlex-ID: agm009656226 · Space group: C2/c (#15)
Basic Information
Formula
Dy6Ti4V2O21
Alex-ID
agm009656226
Elements
4
Sites
66
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
784.78
ų
Cell a
7.1786
Å
Cell b
7.1786
Å
Cell c
16.0384
Å
α angle
77.18
°
β angle
102.82
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Dy6Ti4V2O21
Dy
12.00 · 18.2%
Ti
8.00 · 12.1%
V
4.00 · 6.1%
O
42.00 · 63.6%
Energy & Stability
Energy above hull
0.0200
eV/atom
Formation energy
-3.5941
eV/atom
Corrected total energy
-600.3372
eV
Raw total energy
-564.1130
eV
Electronic Structure
Indirect band gap
1.6222
eV
Direct band gap
1.6762
eV
DOS at Fermi level
0.0000
Total magnetisation
4.0000
μB
Additional Information
Prototype ID
A2B4C6D21_1_spg15
Decomposition
Dy2Ti2O7 Dy2TiO5 DyVO4 V2O3
Computed at
2024-12-08 13:04:33.911277
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: agm009656226).
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 agm009656226
data_agm009656226
_cell_length_a 7.17861
_cell_length_b 7.17861
_cell_length_c 16.03840
_cell_angle_alpha 77.18312
_cell_angle_beta 102.81688
_cell_angle_gamma 90.00398
_cell_volume 784.77518
_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 0.33454 0.16404 0.16761 1.00000
Dy2 Dy 0.66546 0.83596 0.83239 1.00000
Dy3 Dy 0.00000 0.50000 0.50000 1.00000
Dy4 Dy 0.33297 0.66575 0.16629 1.00000
Dy5 Dy 0.66703 0.33425 0.83371 1.00000
Dy6 Dy 0.00000 0.00000 0.50000 1.00000
Dy7 Dy 0.16404 0.33454 0.33239 1.00000
Dy8 Dy 0.50000 0.00000 0.00000 1.00000
Dy9 Dy 0.83596 0.66546 0.66761 1.00000
Dy10 Dy 0.66575 0.33297 0.33371 1.00000
Dy11 Dy 0.00000 0.00000 0.00000 1.00000
Dy12 Dy 0.33425 0.66703 0.66629 1.00000
Ti1 Ti 0.50000 0.00000 0.50000 1.00000
Ti2 Ti 0.50000 0.50000 0.50000 1.00000
Ti3 Ti 0.83286 0.16601 0.16663 1.00000
Ti4 Ti 0.16714 0.83399 0.83337 1.00000
Ti5 Ti 0.00000 0.50000 0.00000 1.00000
Ti6 Ti 0.83399 0.16714 0.66663 1.00000
Ti7 Ti 0.16601 0.83286 0.33337 1.00000
Ti8 Ti 0.50000 0.50000 0.00000 1.00000
V1 V 0.83257 0.66662 0.16707 1.00000
V2 V 0.16743 0.33338 0.83293 1.00000
V3 V 0.66662 0.83257 0.33293 1.00000
V4 V 0.33338 0.16743 0.66707 1.00000
O1 O 0.27658 0.47364 0.05324 1.00000
O2 O 0.60992 0.14110 0.72101 1.00000
O3 O 0.94143 0.80591 0.38685 1.00000
O4 O 0.47364 0.27658 0.44676 1.00000
O5 O 0.80591 0.94143 0.11315 1.00000
O6 O 0.14110 0.60992 0.77899 1.00000
O7 O 0.07964 0.07964 0.25000 1.00000
O8 O 0.41346 0.74746 0.91679 1.00000
O9 O 0.74746 0.41346 0.58321 1.00000
O10 O 0.66776 0.66776 0.25000 1.00000
O11 O 0.00330 0.33599 0.91603 1.00000
O12 O 0.33599 0.00330 0.58397 1.00000
O13 O 0.07899 0.66770 0.24981 1.00000
O14 O 0.41350 0.33603 0.91585 1.00000
O15 O 0.74741 0.00453 0.58303 1.00000
O16 O 0.66770 0.07899 0.25019 1.00000
O17 O 0.00453 0.74741 0.91697 1.00000
O18 O 0.33603 0.41350 0.58415 1.00000
O19 O 0.05857 0.19409 0.61315 1.00000
O20 O 0.39008 0.85890 0.27899 1.00000
O21 O 0.72342 0.52636 0.94676 1.00000
O22 O 0.85890 0.39008 0.22101 1.00000
O23 O 0.19409 0.05857 0.88685 1.00000
O24 O 0.52636 0.72342 0.55324 1.00000
O25 O 0.25254 0.58654 0.41679 1.00000
O26 O 0.58654 0.25254 0.08321 1.00000
O27 O 0.92036 0.92036 0.75000 1.00000
O28 O 0.66401 0.99670 0.41603 1.00000
O29 O 0.99670 0.66401 0.08397 1.00000
O30 O 0.33224 0.33224 0.75000 1.00000
O31 O 0.25259 0.99547 0.41697 1.00000
O32 O 0.58650 0.66397 0.08415 1.00000
O33 O 0.92101 0.33230 0.75019 1.00000
O34 O 0.66397 0.58650 0.41585 1.00000
O35 O 0.99547 0.25259 0.08303 1.00000
O36 O 0.33230 0.92101 0.74981 1.00000
O37 O 0.95802 0.29128 0.41679 1.00000
O38 O 0.29128 0.95802 0.08321 1.00000
O39 O 0.62575 0.62575 0.75000 1.00000
O40 O 0.37425 0.37425 0.25000 1.00000
O41 O 0.70872 0.04198 0.91679 1.00000
O42 O 0.04198 0.70872 0.58321 1.00000
