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Y6Ta2Ti4O21

Alexandria ALEX

Alex-ID: agm009644537 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
Y6Ta2Ti4O21
Alex-ID
agm009644537
Elements
4
Sites
66
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
818.14
ų
Cell a
7.2842
Å
Cell b
7.2842
Å
Cell c
16.1684
Å
α angle
77.71
°
β angle
77.71
°
γ angle
89.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y6Ta2Ti4O21
Y
12.00 · 18.2%
Ta
4.00 · 6.1%
Ti
8.00 · 12.1%
O
42.00 · 63.6%

Energy & Stability

Energy above hull
0.0361
eV/atom
Formation energy
-3.6909
eV/atom
Corrected total energy
-639.9691
eV
Raw total energy
-610.4729
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0034
eV
DOS at Fermi level
11.1528
Total magnetisation
4.1130
μB

Additional Information

Prototype ID

A2B4C6D21_1_spg15

Decomposition

Ti2O3 YTaO4 Y2TiO5

Computed at

2024-09-22 13:33:48.612682

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: agm009644537).

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

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm009644537
data_agm009644537
_cell_length_a     7.28421
_cell_length_b     7.28421
_cell_length_c     16.16842
_cell_angle_alpha  77.70508
_cell_angle_beta   77.70508
_cell_angle_gamma  89.88797
_cell_volume       818.14352
_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 0.33110 0.33924 0.33523 1.00000
  Y2 Y 0.66890 0.66076 0.66477 1.00000
  Y3 Y 0.00000 0.00000 0.00000 1.00000
  Y4 Y 0.81480 0.31923 0.34167 1.00000
  Y5 Y 0.18520 0.68077 0.65833 1.00000
  Y6 Y 0.50000 0.00000 0.00000 1.00000
  Y7 Y 0.66076 0.66890 0.16477 1.00000
  Y8 Y 0.00000 0.00000 0.50000 1.00000
  Y9 Y 0.33924 0.33110 0.83523 1.00000
  Y10 Y 0.68077 0.18520 0.15833 1.00000
  Y11 Y 0.00000 0.50000 0.50000 1.00000
  Y12 Y 0.31923 0.81480 0.84167 1.00000
  Ta1 Ta 0.83669 0.82310 0.33292 1.00000
  Ta2 Ta 0.16331 0.17690 0.66708 1.00000
  Ta3 Ta 0.17690 0.16331 0.16708 1.00000
  Ta4 Ta 0.82310 0.83669 0.83292 1.00000
  Ti1 Ti 0.50000 0.50000 0.00000 1.00000
  Ti2 Ti 0.00000 0.50000 0.00000 1.00000
  Ti3 Ti 0.34071 0.82016 0.34053 1.00000
  Ti4 Ti 0.65929 0.17984 0.65947 1.00000
  Ti5 Ti 0.50000 0.50000 0.50000 1.00000
  Ti6 Ti 0.82016 0.34071 0.84053 1.00000
  Ti7 Ti 0.17984 0.65929 0.15947 1.00000
  Ti8 Ti 0.50000 0.00000 0.50000 1.00000
  O1 O 0.52961 0.27793 0.44275 1.00000
  O2 O 0.85475 0.61020 0.78201 1.00000
  O3 O 0.19789 0.94647 0.10922 1.00000
  O4 O 0.72207 0.47039 0.05725 1.00000
  O5 O 0.05353 0.80211 0.39078 1.00000
  O6 O 0.38980 0.14525 0.71799 1.00000
  O7 O 0.33211 0.66789 0.25000 1.00000
  O8 O 0.67232 0.99983 0.58212 1.00000
  O9 O 0.00017 0.32768 0.91788 1.00000
  O10 O 0.92286 0.07714 0.25000 1.00000
  O11 O 0.25057 0.42023 0.58549 1.00000
  O12 O 0.57977 0.74943 0.91451 1.00000
  O13 O 0.93187 0.67816 0.24738 1.00000
  O14 O 0.24975 0.99942 0.58486 1.00000
  O15 O 0.57220 0.32160 0.91894 1.00000
  O16 O 0.32184 0.06813 0.25262 1.00000
  O17 O 0.67840 0.42780 0.58106 1.00000
  O18 O 0.00058 0.75025 0.91514 1.00000
  O19 O 0.80211 0.05353 0.89078 1.00000
  O20 O 0.14525 0.38980 0.21799 1.00000
  O21 O 0.47039 0.72207 0.55725 1.00000
  O22 O 0.61020 0.85475 0.28201 1.00000
  O23 O 0.94647 0.19789 0.60922 1.00000
  O24 O 0.27793 0.52961 0.94275 1.00000
  O25 O 0.99983 0.67232 0.08212 1.00000
  O26 O 0.32768 0.00017 0.41788 1.00000
  O27 O 0.66789 0.33211 0.75000 1.00000
  O28 O 0.42023 0.25057 0.08549 1.00000
  O29 O 0.74943 0.57977 0.41451 1.00000
  O30 O 0.07714 0.92286 0.75000 1.00000
  O31 O 0.42780 0.67840 0.08106 1.00000
  O32 O 0.75025 0.00058 0.41514 1.00000
  O33 O 0.06813 0.32184 0.75262 1.00000
  O34 O 0.99942 0.24975 0.08486 1.00000
  O35 O 0.32160 0.57220 0.41894 1.00000
  O36 O 0.67816 0.93187 0.74738 1.00000
  O37 O 0.70996 0.96154 0.08389 1.00000
  O38 O 0.03846 0.29004 0.41611 1.00000
  O39 O 0.37640 0.62360 0.75000 1.00000
  O40 O 0.62360 0.37640 0.25000 1.00000
  O41 O 0.96154 0.70996 0.58389 1.00000
  O42 O 0.29004 0.03846 0.91611 1.00000
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