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NaEr3Cr(FeO4)3

Alexandria ALEX

Alex-ID: agm010513093 · Space group: P1 (#1)

Basic Information

Formula
NaEr3Cr(FeO4)3
Alex-ID
agm010513093
Elements
5
Sites
20
Space group
P1 (#1)
Crystal system
triclinic
Volume
218.87
ų
Cell a
5.2666
Å
Cell b
5.5807
Å
Cell c
7.4473
Å
α angle
90.11
°
β angle
89.90
°
γ angle
89.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaEr3Cr(FeO4)3
Na
1.00 · 5.0%
Er
3.00 · 15.0%
Cr
1.00 · 5.0%
Fe
3.00 · 15.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.1679
eV/atom
Formation energy
-2.5517
eV/atom
Corrected total energy
-160.5518
eV
Raw total energy
-141.9123
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0541
eV
DOS at Fermi level
2.7633
Total magnetisation
9.9481
μB

Additional Information

Prototype ID

ABC3D3E12_21_spg1

Decomposition

NaErCr2O8 ErFeO3 ErCrO3 Na2CrO4 Fe2O3

Computed at

2024-05-15 00:58:24.543608

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: agm010513093).

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 agm010513093
data_agm010513093
_cell_length_a     5.26662
_cell_length_b     5.58069
_cell_length_c     7.44732
_cell_angle_alpha  90.10557
_cell_angle_beta   89.89967
_cell_angle_gamma  89.36694
_cell_volume       218.87292
_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 0.50970 0.55313 0.25413 1.00000
  Er1 Er 0.98177 0.06990 0.25095 1.00000
  Er2 Er 0.48108 0.42436 0.75033 1.00000
  Er3 Er 0.01758 0.93197 0.75051 1.00000
  Cr1 Cr 0.99620 0.50532 0.00965 1.00000
  Fe1 Fe 0.50251 0.99150 0.49718 1.00000
  Fe2 Fe 0.99498 0.50395 0.49792 1.00000
  Fe3 Fe 0.49913 0.99148 0.00502 1.00000
  O1 O 0.38998 0.96597 0.25116 1.00000
  O2 O 0.08973 0.46264 0.24747 1.00000
  O3 O 0.60245 0.03078 0.74968 1.00000
  O4 O 0.88632 0.53835 0.74896 1.00000
  O5 O 0.19952 0.19978 0.94635 1.00000
  O6 O 0.29327 0.70009 0.56283 1.00000
  O7 O 0.82083 0.81699 0.45854 1.00000
  O8 O 0.71056 0.31152 0.03507 1.00000
  O9 O 0.82457 0.82073 0.04270 1.00000
  O10 O 0.71122 0.29139 0.45226 1.00000
  O11 O 0.20521 0.20044 0.55393 1.00000
  O12 O 0.28337 0.68969 0.93536 1.00000
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