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Y(TcO4)3

Alexandria ALEX

Alex-ID: agm080063311 · Space group: C2 (#5)

Basic Information

Formula
Y(TcO4)3
Alex-ID
agm080063311
Elements
3
Sites
16
Space group
C2 (#5)
Crystal system
monoclinic
Volume
371.29
ų
Cell a
7.3781
Å
Cell b
7.3830
Å
Cell c
7.3751
Å
α angle
76.95
°
β angle
104.16
°
γ angle
104.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y(TcO4)3
Y
1.00 · 6.3%
Tc
3.00 · 18.8%
O
12.00 · 75.0%

Energy & Stability

Energy above hull
0.0070
eV/atom
Formation energy
-2.2482
eV/atom
Corrected total energy
-133.0312
eV
Raw total energy
-124.6037
eV

Electronic Structure

Indirect band gap
3.0448
eV
Direct band gap
3.0448
eV
DOS at Fermi level
0.0000
Total magnetisation
0.1567
μB

Additional Information

Prototype ID

AB3C12_452_spg5

Decomposition

Y(TcO4)3

Computed at

2025-02-13 23:09:18.275121

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: agm080063311).

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 agm080063311
data_agm080063311
_cell_length_a     7.37812
_cell_length_b     7.38302
_cell_length_c     7.37508
_cell_angle_alpha  76.95193
_cell_angle_beta   104.15578
_cell_angle_gamma  104.50618
_cell_volume       371.28750
_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 0.99812 0.82797 0.23412 1.00000
  Tc1 Tc 0.49843 0.95567 0.10356 1.00000
  Tc2 Tc 0.04947 0.39277 0.08131 1.00000
  Tc3 Tc 0.95234 0.98426 0.66988 1.00000
  O1 O 0.03728 0.15100 0.18893 1.00000
  O2 O 0.98427 0.52229 0.22295 1.00000
  O3 O 0.10491 0.20131 0.65596 1.00000
  O4 O 0.01232 0.83953 0.53987 1.00000
  O5 O 0.72628 0.01924 0.56813 1.00000
  O6 O 0.68081 0.82230 0.18704 1.00000
  O7 O 0.96005 0.87567 0.91110 1.00000
  O8 O 0.59868 0.18984 0.11350 1.00000
  O9 O 0.31570 0.87646 0.23829 1.00000
  O10 O 0.39874 0.93902 0.87093 1.00000
  O11 O 0.27856 0.49437 0.05316 1.00000
  O12 O 0.90406 0.40829 0.86127 1.00000
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