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Er5Ta2O12

Alexandria ALEX

Alex-ID: agm005682385 · Space group: C2/m (#12)

Basic Information

Formula
Er5Ta2O12
Alex-ID
agm005682385
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
253.65
ų
Cell a
5.8556
Å
Cell b
6.8253
Å
Cell c
7.3650
Å
α angle
105.72
°
β angle
90.00
°
γ angle
115.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er5Ta2O12
Er
5.00 · 26.3%
Ta
2.00 · 10.5%
O
12.00 · 63.2%

Energy & Stability

Energy above hull
0.0312
eV/atom
Formation energy
-3.8112
eV/atom
Corrected total energy
-178.4309
eV
Raw total energy
-170.0034
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0012
eV
DOS at Fermi level
2.5118
Total magnetisation
0.0020
μB

Additional Information

Prototype ID

A2B5C12_320_spg12

Decomposition

Er3TaO7 ErTaO4 Ta

Computed at

2023-06-26 02:06:33.243709

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: agm005682385).

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 agm005682385
data_agm005682385
_cell_length_a     5.85557
_cell_length_b     6.82530
_cell_length_c     7.36496
_cell_angle_alpha  105.72103
_cell_angle_beta   90.00000
_cell_angle_gamma  115.40163
_cell_volume       253.64844
_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 0.30044 0.60089 0.63626 1.00000
  Er2 Er 0.30872 0.61744 0.17673 1.00000
  Er3 Er 0.00000 0.00000 0.50000 1.00000
  Er4 Er 0.69128 0.38256 0.82327 1.00000
  Er5 Er 0.69956 0.39911 0.36374 1.00000
  Ta1 Ta 0.75800 0.00000 0.00000 1.00000
  Ta2 Ta 0.24200 0.00000 0.00000 1.00000
  O1 O 0.99824 0.99648 0.19567 1.00000
  O2 O 0.09918 0.66652 0.91306 1.00000
  O3 O 0.56734 0.66652 0.91306 1.00000
  O4 O 0.09656 0.69196 0.42694 1.00000
  O5 O 0.59539 0.69196 0.42694 1.00000
  O6 O 0.50151 0.00303 0.80305 1.00000
  O7 O 0.49849 0.99697 0.19695 1.00000
  O8 O 0.90344 0.30804 0.57306 1.00000
  O9 O 0.40461 0.30804 0.57306 1.00000
  O10 O 0.90082 0.33348 0.08694 1.00000
  O11 O 0.43266 0.33348 0.08694 1.00000
  O12 O 0.00176 0.00352 0.80433 1.00000
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