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NaTb3Cr3FeO12

Alexandria ALEX

Alex-ID: agm010508221 · Space group: P1 (#1)

Basic Information

Formula
NaTb3Cr3FeO12
Alex-ID
agm010508221
Elements
5
Sites
20
Space group
P1 (#1)
Crystal system
triclinic
Volume
224.58
ų
Cell a
5.3349
Å
Cell b
5.5485
Å
Cell c
7.5881
Å
α angle
90.31
°
β angle
90.02
°
γ angle
90.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaTb3Cr3FeO12
Na
1.00 · 5.0%
Tb
3.00 · 15.0%
Cr
3.00 · 15.0%
Fe
1.00 · 5.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0443
eV/atom
Formation energy
-2.8026
eV/atom
Corrected total energy
-168.0992
eV
Raw total energy
-150.8997
eV

Electronic Structure

Indirect band gap
0.8032
eV
Direct band gap
0.8032
eV
DOS at Fermi level
-0.1043
Total magnetisation
12.0000
μB

Additional Information

Prototype ID

ABC3D3E12_21_spg1

Decomposition

Tb3Fe5O12 NaTbCr2O8 TbCrO3 Na2CrO4 Fe2O3

Computed at

2024-04-23 00:45:33.852445

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: agm010508221).

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 agm010508221
data_agm010508221
_cell_length_a     5.33489
_cell_length_b     5.54854
_cell_length_c     7.58805
_cell_angle_alpha  90.31088
_cell_angle_beta   90.01597
_cell_angle_gamma  90.98516
_cell_volume       224.57631
_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 0.51272 0.54402 0.24947 1.00000
  Tb1 Tb 0.98363 0.06144 0.25029 1.00000
  Tb2 Tb 0.48007 0.43414 0.74862 1.00000
  Tb3 Tb 0.01117 0.94006 0.75032 1.00000
  Cr1 Cr 0.50124 0.99168 0.49695 1.00000
  Cr2 Cr 0.99590 0.50085 0.49476 1.00000
  Cr3 Cr 0.50074 0.99617 0.00676 1.00000
  Fe1 Fe 0.99690 0.50472 0.00582 1.00000
  O1 O 0.40003 0.97209 0.24290 1.00000
  O2 O 0.08610 0.47064 0.25739 1.00000
  O3 O 0.59465 0.02905 0.75331 1.00000
  O4 O 0.89702 0.52781 0.74579 1.00000
  O5 O 0.20738 0.20541 0.94833 1.00000
  O6 O 0.28759 0.69932 0.55901 1.00000
  O7 O 0.81888 0.81159 0.46023 1.00000
  O8 O 0.70280 0.28192 0.04543 1.00000
  O9 O 0.81331 0.81304 0.04012 1.00000
  O10 O 0.70811 0.29815 0.45668 1.00000
  O11 O 0.20101 0.20416 0.55256 1.00000
  O12 O 0.30073 0.71373 0.93526 1.00000
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