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Na4Tb3CrO8

Alexandria ALEX

Alex-ID: agm004713643 · Space group: R-3m (#166)

Basic Information

Formula
Na4Tb3CrO8
Alex-ID
agm004713643
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
216.35
ų
Cell a
6.7028
Å
Cell b
6.7756
Å
Cell c
6.7025
Å
α angle
119.66
°
β angle
120.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na4Tb3CrO8
Na
4.00 · 25.0%
Tb
3.00 · 18.8%
Cr
1.00 · 6.3%
O
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0675
eV/atom
Formation energy
-2.8474
eV/atom
Corrected total energy
-114.0211
eV
Raw total energy
-106.3897
eV

Electronic Structure

Indirect band gap
2.4875
eV
Direct band gap
2.4876
eV
DOS at Fermi level
0.0000
Total magnetisation
2.9881
μB

Additional Information

Prototype ID

AB3C4D8_65_spg12

Decomposition

NaTbO2 NaCrO2

Computed at

2023-02-05 01:16:16.934257

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: agm004713643).

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 agm004713643
data_agm004713643
_cell_length_a     6.70277
_cell_length_b     6.77561
_cell_length_c     6.70251
_cell_angle_alpha  119.65595
_cell_angle_beta   120.00129
_cell_angle_gamma  90.00000
_cell_volume       216.34953
_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
  Na1 Na 0.50000 0.00000 0.00000 1.00000
  Na2 Na 0.50000 0.00000 0.50000 1.00000
  Na3 Na 0.00000 0.00000 0.00000 1.00000
  Na4 Na 0.00000 0.00000 0.50000 1.00000
  Tb1 Tb 0.50000 0.50000 0.00000 1.00000
  Tb2 Tb 0.50000 0.50000 0.50000 1.00000
  Tb3 Tb 0.00000 0.50000 0.50000 1.00000
  Cr1 Cr 0.00000 0.50000 0.00000 1.00000
  O1 O 0.22576 0.70747 0.98181 1.00000
  O2 O 0.22577 0.70747 0.45155 1.00000
  O3 O 0.26181 0.28553 0.52362 1.00000
  O4 O 0.75604 0.70747 0.98181 1.00000
  O5 O 0.24396 0.29253 0.01819 1.00000
  O6 O 0.73819 0.71447 0.47638 1.00000
  O7 O 0.77423 0.29253 0.54845 1.00000
  O8 O 0.77424 0.29253 0.01819 1.00000
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