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Ce3TaO7

Alexandria ALEX

Alex-ID: agm012959415 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
Ce3TaO7
Alex-ID
agm012959415
Elements
3
Sites
22
Space group
P-1 (#2)
Crystal system
triclinic
Volume
324.26
ų
Cell a
6.5817
Å
Cell b
6.6626
Å
Cell c
7.8020
Å
α angle
106.97
°
β angle
89.92
°
γ angle
97.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3TaO7
Ce
6.00 · 27.3%
Ta
2.00 · 9.1%
O
14.00 · 63.6%

Energy & Stability

Energy above hull
0.0097
eV/atom
Formation energy
-3.7151
eV/atom
Corrected total energy
-210.4549
eV
Raw total energy
-200.6228
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0072
eV
DOS at Fermi level
32.3834
Total magnetisation
6.0373
μB

Additional Information

Prototype ID

AB3C7_25_spg2

Decomposition

Ce6TaO12 CeTaO4 Ta

Computed at

2024-12-29 01:37:08

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: agm012959415).

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 agm012959415
data_agm012959415
_cell_length_a     6.58167
_cell_length_b     6.66262
_cell_length_c     7.80197
_cell_angle_alpha  106.96613
_cell_angle_beta   89.91651
_cell_angle_gamma  97.41856
_cell_volume       324.25958
_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
  Ce1 Ce 0.74494 0.47053 0.11908 1.00000
  Ce2 Ce 0.74806 0.46858 0.61384 1.00000
  Ce3 Ce 0.54218 0.99335 0.74860 1.00000
  Ce4 Ce 0.45782 0.00665 0.25140 1.00000
  Ce5 Ce 0.25194 0.53142 0.38616 1.00000
  Ce6 Ce 0.25506 0.52947 0.88092 1.00000
  Ta1 Ta 0.00000 0.00000 0.00000 1.00000
  Ta2 Ta 0.00000 0.00000 0.50000 1.00000
  O1 O 0.71442 0.07230 0.48718 1.00000
  O2 O 0.92007 0.67891 0.93931 1.00000
  O3 O 0.71342 0.07025 0.04805 1.00000
  O4 O 0.91920 0.67710 0.40020 1.00000
  O5 O 0.92836 0.97043 0.74239 1.00000
  O6 O 0.55663 0.34969 0.83643 1.00000
  O7 O 0.54218 0.36331 0.34079 1.00000
  O8 O 0.45782 0.63669 0.65921 1.00000
  O9 O 0.44337 0.65031 0.16357 1.00000
  O10 O 0.07164 0.02957 0.25761 1.00000
  O11 O 0.08080 0.32290 0.59980 1.00000
  O12 O 0.28658 0.92975 0.95195 1.00000
  O13 O 0.07993 0.32109 0.06069 1.00000
  O14 O 0.28558 0.92770 0.51282 1.00000
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