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Eu3TaO6

Alexandria ALEX

Alex-ID: agm079134207 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
Eu3TaO6
Alex-ID
agm079134207
Elements
3
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
293.14
ų
Cell a
5.7914
Å
Cell b
6.0524
Å
Cell c
10.1716
Å
α angle
90.00
°
β angle
124.70
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Eu3TaO6
Eu
6.00 · 30.0%
Ta
2.00 · 10.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-3.4488
eV/atom
Corrected total energy
-213.8265
eV
Raw total energy
-205.3990
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
70.9875
Total magnetisation
40.0000
μB

Additional Information

Prototype ID

AB3C6_77_spg128

Decomposition

Eu3TaO6

Computed at

2025-01-09 23:03:52

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: agm079134207).

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 agm079134207
data_agm079134207
_cell_length_a     5.79138
_cell_length_b     6.05244
_cell_length_c     10.17162
_cell_angle_alpha  90.00000
_cell_angle_beta   124.69602
_cell_angle_gamma  90.00000
_cell_volume       293.13740
_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
  Eu1 Eu 0.23893 0.05299 0.75493 1.00000
  Eu2 Eu 0.76107 0.94701 0.24507 1.00000
  Eu3 Eu 0.76107 0.55299 0.74507 1.00000
  Eu4 Eu 0.23893 0.44701 0.25493 1.00000
  Eu5 Eu 0.50000 0.00000 0.50000 1.00000
  Eu6 Eu 0.50000 0.50000 0.00000 1.00000
  Ta1 Ta 0.00000 0.00000 0.00000 1.00000
  Ta2 Ta 0.00000 0.50000 0.50000 1.00000
  O1 O 0.34164 0.05395 0.22512 1.00000
  O2 O 0.65836 0.94605 0.77488 1.00000
  O3 O 0.65836 0.55395 0.27488 1.00000
  O4 O 0.34164 0.44605 0.72512 1.00000
  O5 O 0.90031 0.72405 0.07146 1.00000
  O6 O 0.09969 0.27595 0.92854 1.00000
  O7 O 0.09969 0.22405 0.42854 1.00000
  O8 O 0.90031 0.77595 0.57146 1.00000
  O9 O 0.22935 0.82227 0.94706 1.00000
  O10 O 0.77065 0.17773 0.05294 1.00000
  O11 O 0.77065 0.32227 0.55294 1.00000
  O12 O 0.22935 0.67773 0.44706 1.00000
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