Na4CrCo3(BO3)4

Alexandria ALEX

Alex-ID: agm010978083 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

Na4CrCo3(BO3)4

Alex-ID

agm010978083

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

291.33

Å³

Cell a

5.4469

Cell b

6.7039

Cell c

8.2126

α angle

76.28

β angle

89.93

γ angle

90.16

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Na4CrCo3(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

0.1374

eV/atom

Formation energy

-2.1294

eV/atom

Corrected total energy

-173.5841

Raw total energy

-157.5216

Electronic Structure

Indirect band gap

1.0938

Direct band gap

1.1715

DOS at Fermi level

-0.0215

Total magnetisation

11.0000

μB

Additional Information

Prototype ID

AB3C4D4E12_8_spg1

Decomposition

CoO Cr2CoO4 NaBO2 Co

Computed at

2024-04-06 20:20:22

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: agm010978083).

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 | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm010978083
data_agm010978083
_cell_length_a     5.44694
_cell_length_b     6.70387
_cell_length_c     8.21259
_cell_angle_alpha  76.27936
_cell_angle_beta   89.92505
_cell_angle_gamma  90.16019
_cell_volume       291.32758
_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 0.57224 0.88876 0.83910 1.00000
  Na2 Na 0.92509 0.59487 0.70714 1.00000
  Na3 Na 0.07247 0.39599 0.29074 1.00000
  Na4 Na 0.43117 0.11836 0.16216 1.00000
  Cr1 Cr 0.09241 0.05185 0.67453 1.00000
  Co1 Co 0.43106 0.35893 0.77351 1.00000
  Co2 Co 0.91924 0.93708 0.32614 1.00000
  Co3 Co 0.56603 0.64364 0.22616 1.00000
  B1 B 0.40716 0.77516 0.52114 1.00000
  B2 B 0.92327 0.22104 0.96834 1.00000
  B3 B 0.07298 0.76958 0.03522 1.00000
  B4 B 0.59691 0.23631 0.47495 1.00000
  O1 O 0.32383 0.75836 0.05770 1.00000
  O2 O 0.97220 0.82070 0.87740 1.00000
  O3 O 0.08352 0.26864 0.82714 1.00000
  O4 O 0.16086 0.83990 0.51645 1.00000
  O5 O 0.49985 0.64794 0.66497 1.00000
  O6 O 0.55872 0.84117 0.38086 1.00000
  O7 O 0.44432 0.17225 0.61526 1.00000
  O8 O 0.49579 0.35833 0.33014 1.00000
  O9 O 0.83999 0.17694 0.48193 1.00000
  O10 O 0.91830 0.72018 0.17901 1.00000
  O11 O 0.01798 0.16227 0.12840 1.00000
  O12 O 0.67462 0.24174 0.94159 1.00000

Get direct link