Er6Ti4V2O21
Alexandria ALEXAlex-ID: agm009659993 · Space group: C2/c (#15)
Basic Information
Formula
Er6Ti4V2O21
Alex-ID
agm009659993
Elements
4
Sites
66
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
772.67
ų
Cell a
7.1415
Å
Cell b
7.1415
Å
Cell c
15.9548
Å
α angle
77.19
°
β angle
102.81
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Er6Ti4V2O21
Er
12.00 · 18.2%
Ti
8.00 · 12.1%
V
4.00 · 6.1%
O
42.00 · 63.6%
Energy & Stability
Energy above hull
0.0236
eV/atom
Formation energy
-3.6034
eV/atom
Corrected total energy
-600.4558
eV
Raw total energy
-564.2316
eV
Electronic Structure
Indirect band gap
1.6546
eV
Direct band gap
1.7076
eV
DOS at Fermi level
0.0000
Total magnetisation
4.0000
μB
Additional Information
Prototype ID
A2B4C6D21_1_spg15
Decomposition
Er2TiO5 Er2Ti2O7 ErVO4 V2O3
Computed at
2024-12-08 13:56:43.210742
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: agm009659993).
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 agm009659993
data_agm009659993
_cell_length_a 7.14148
_cell_length_b 7.14148
_cell_length_c 15.95477
_cell_angle_alpha 77.19026
_cell_angle_beta 102.80974
_cell_angle_gamma 90.00356
_cell_volume 772.67278
_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 0.33483 0.16397 0.66767 1.00000
Er2 Er 0.66517 0.83603 0.33233 1.00000
Er3 Er 0.00000 0.50000 0.00000 1.00000
Er4 Er 0.33325 0.66578 0.66630 1.00000
Er5 Er 0.66675 0.33422 0.33370 1.00000
Er6 Er 0.00000 0.00000 0.00000 1.00000
Er7 Er 0.16397 0.33483 0.83233 1.00000
Er8 Er 0.50000 0.00000 0.50000 1.00000
Er9 Er 0.83603 0.66517 0.16767 1.00000
Er10 Er 0.66578 0.33325 0.83370 1.00000
Er11 Er 0.00000 0.00000 0.50000 1.00000
Er12 Er 0.33422 0.66675 0.16630 1.00000
Ti1 Ti 0.50000 0.00000 0.00000 1.00000
Ti2 Ti 0.50000 0.50000 0.00000 1.00000
Ti3 Ti 0.83288 0.16586 0.66663 1.00000
Ti4 Ti 0.16712 0.83414 0.33337 1.00000
Ti5 Ti 0.00000 0.50000 0.50000 1.00000
Ti6 Ti 0.83414 0.16712 0.16663 1.00000
Ti7 Ti 0.16586 0.83288 0.83337 1.00000
Ti8 Ti 0.50000 0.50000 0.50000 1.00000
V1 V 0.83267 0.66649 0.66708 1.00000
V2 V 0.16733 0.33351 0.33292 1.00000
V3 V 0.66649 0.83267 0.83292 1.00000
V4 V 0.33351 0.16733 0.16708 1.00000
O1 O 0.27701 0.47326 0.55412 1.00000
O2 O 0.61038 0.14072 0.22193 1.00000
O3 O 0.94175 0.80546 0.88769 1.00000
O4 O 0.47326 0.27701 0.94588 1.00000
O5 O 0.80546 0.94175 0.61231 1.00000
O6 O 0.14072 0.61038 0.27807 1.00000
O7 O 0.08093 0.08093 0.75000 1.00000
O8 O 0.41486 0.74883 0.41685 1.00000
O9 O 0.74883 0.41486 0.08315 1.00000
O10 O 0.66650 0.66650 0.75000 1.00000
O11 O 0.00205 0.33473 0.41599 1.00000
O12 O 0.33473 0.00205 0.08401 1.00000
O13 O 0.08037 0.66616 0.74989 1.00000
O14 O 0.41480 0.33482 0.41580 1.00000
O15 O 0.74875 0.00333 0.08298 1.00000
O16 O 0.66616 0.08037 0.75011 1.00000
O17 O 0.00333 0.74875 0.41702 1.00000
O18 O 0.33482 0.41480 0.08420 1.00000
O19 O 0.05825 0.19454 0.11231 1.00000
O20 O 0.38962 0.85928 0.77807 1.00000
O21 O 0.72299 0.52674 0.44588 1.00000
O22 O 0.85928 0.38962 0.72193 1.00000
O23 O 0.19454 0.05825 0.38769 1.00000
O24 O 0.52674 0.72299 0.05412 1.00000
O25 O 0.25117 0.58514 0.91685 1.00000
O26 O 0.58514 0.25117 0.58315 1.00000
O27 O 0.91907 0.91907 0.25000 1.00000
O28 O 0.66527 0.99795 0.91599 1.00000
O29 O 0.99795 0.66527 0.58401 1.00000
O30 O 0.33350 0.33350 0.25000 1.00000
O31 O 0.25125 0.99667 0.91702 1.00000
O32 O 0.58520 0.66518 0.58420 1.00000
O33 O 0.91963 0.33384 0.25011 1.00000
O34 O 0.66518 0.58520 0.91580 1.00000
O35 O 0.99667 0.25125 0.58298 1.00000
O36 O 0.33384 0.91963 0.24989 1.00000
O37 O 0.95804 0.29126 0.91680 1.00000
O38 O 0.29126 0.95804 0.58320 1.00000
O39 O 0.62575 0.62575 0.25000 1.00000
O40 O 0.37425 0.37425 0.75000 1.00000
O41 O 0.70874 0.04196 0.41680 1.00000
O42 O 0.04196 0.70874 0.08320 1.00000
