Na4CrFe3(BO3)4

Alexandria ALEX

Alex-ID: agm010975984 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

Na4CrFe3(BO3)4

Alex-ID

agm010975984

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

270.93

Å³

Cell a

5.4746

Cell b

6.1516

Cell c

8.0674

α angle

85.96

β angle

88.91

γ angle

88.93

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Na4CrFe3(BO3)4

4.00 · 16.7%

1.00 · 4.2%

3.00 · 12.5%

4.00 · 16.7%

12.00 · 50.0%

Energy & Stability

Energy above hull

0.7421

eV/atom

Formation energy

-2.2113

eV/atom

Corrected total energy

-179.5681

Raw total energy

-160.9286

Electronic Structure

Indirect band gap

1.9108

Direct band gap

2.0333

DOS at Fermi level

0.0000

Total magnetisation

12.0501

μB

Additional Information

Prototype ID

AB3C4D4E12_8_spg1

Decomposition

Na3B7O12 NaCrO2 Cr2O3 Na6CrFe5(BO3)6 Cr

Computed at

2024-04-06 18:48:05

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: agm010975984).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm010975984
data_agm010975984
_cell_length_a     5.47457
_cell_length_b     6.15159
_cell_length_c     8.06743
_cell_angle_alpha  85.96378
_cell_angle_beta   88.90809
_cell_angle_gamma  88.93292
_cell_volume       270.92542
_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 0.59172 0.93354 0.83235 1.00000
  Na2 Na 0.90686 0.56202 0.66697 1.00000
  Na3 Na 0.09444 0.43262 0.33128 1.00000
  Na4 Na 0.40654 0.06524 0.16659 1.00000
  Cr1 Cr 0.09873 0.05338 0.67795 1.00000
  Fe1 Fe 0.40510 0.44347 0.82312 1.00000
  Fe2 Fe 0.90216 0.94962 0.32556 1.00000
  Fe3 Fe 0.59783 0.55648 0.17702 1.00000
  B1 B 0.41082 0.76489 0.50166 1.00000
  B2 B 0.91102 0.25046 0.99568 1.00000
  B3 B 0.08683 0.73856 0.00398 1.00000
  B4 B 0.59057 0.24746 0.49837 1.00000
  O1 O 0.34167 0.69940 0.01337 1.00000
  O2 O 0.98745 0.81889 0.85644 1.00000
  O3 O 0.06603 0.29152 0.85690 1.00000
  O4 O 0.15698 0.81316 0.49443 1.00000
  O5 O 0.50484 0.67178 0.64786 1.00000
  O6 O 0.56224 0.81018 0.36369 1.00000
  O7 O 0.44059 0.19704 0.63613 1.00000
  O8 O 0.49137 0.33113 0.35013 1.00000
  O9 O 0.84421 0.21283 0.50779 1.00000
  O10 O 0.93669 0.69357 0.14381 1.00000
  O11 O 0.00677 0.16937 0.14466 1.00000
  O12 O 0.65853 0.29340 0.98425 1.00000

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