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LiAcNb2O7

Alexandria ALEX

Alex-ID: agm004873389 · Space group: I-4m2 (#119)

Basic Information

Formula
LiAcNb2O7
Alex-ID
agm004873389
Elements
4
Sites
11
Space group
I-4m2 (#119)
Crystal system
tetragonal
Volume
157.37
ų
Cell a
3.9397
Å
Cell b
3.9397
Å
Cell c
10.5147
Å
α angle
100.80
°
β angle
100.80
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiAcNb2O7
Li
1.00 · 9.1%
Ac
1.00 · 9.1%
Nb
2.00 · 18.2%
O
7.00 · 63.6%

Energy & Stability

Energy above hull
0.0589
eV/atom
Formation energy
-3.2055
eV/atom
Corrected total energy
-96.1294
eV
Raw total energy
-91.2134
eV

Electronic Structure

Indirect band gap
1.4517
eV
Direct band gap
1.6557
eV
DOS at Fermi level
-0.0001
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D7_238_spg119

Decomposition

LiNbO3 AcNbO4

Computed at

2022-07-01 08:15:35.931117

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: agm004873389).

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 agm004873389
data_agm004873389
_cell_length_a     3.93973
_cell_length_b     3.93973
_cell_length_c     10.51469
_cell_angle_alpha  100.79782
_cell_angle_beta   100.79782
_cell_angle_gamma  90.00000
_cell_volume       157.37103
_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
  Li1 Li 0.25000 0.75000 0.50000 1.00000
  Ac1 Ac 0.50000 0.50000 0.00000 1.00000
  Nb1 Nb 0.88252 0.88252 0.76503 1.00000
  Nb2 Nb 0.11748 0.11748 0.23497 1.00000
  O1 O 0.09739 0.59739 0.19478 1.00000
  O2 O 0.00000 0.00000 0.00000 1.00000
  O3 O 0.40261 0.90261 0.80522 1.00000
  O4 O 0.79346 0.79346 0.58691 1.00000
  O5 O 0.59486 0.09486 0.18972 1.00000
  O6 O 0.20654 0.20654 0.41309 1.00000
  O7 O 0.90514 0.40514 0.81028 1.00000
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