Na4MgCo3(AsO4)4

Alexandria ALEX

Alex-ID: agm010991807 · Space group: Pm (#6)

Alexandria Database API

Basic Information

Formula

Na4MgCo3(AsO4)4

Alex-ID

agm010991807

Elements

Sites

Space group

Pm (#6)

Crystal system

monoclinic

Volume

349.34

Å³

Cell a

6.2837

Cell b

5.1893

Cell c

10.7134

α angle

89.68

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Na4MgCo3(AsO4)4

4.00 · 14.3%

1.00 · 3.6%

3.00 · 10.7%

4.00 · 14.3%

16.00 · 57.1%

Energy & Stability

Energy above hull

0.0625

eV/atom

Formation energy

-1.8710

eV/atom

Corrected total energy

-178.5602

Raw total energy

-161.7016

Electronic Structure

Indirect band gap

1.9348

Direct band gap

1.9792

DOS at Fermi level

0.0000

Total magnetisation

7.0003

μB

Additional Information

Prototype ID

AB3C4D4E16_17_spg6

Decomposition

NaMgAsO4 NaCoAsO4

Computed at

2024-08-25 00:01:03.463787

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: agm010991807).

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 agm010991807
data_agm010991807
_cell_length_a     6.28366
_cell_length_b     5.18933
_cell_length_c     10.71339
_cell_angle_alpha  89.67507
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       349.33600
_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 0.74969 0.00326 0.99979 1.00000
  Na2 Na 0.25031 0.00326 0.99979 1.00000
  Na3 Na 0.25145 0.49591 0.50151 1.00000
  Na4 Na 0.74855 0.49591 0.50151 1.00000
  Mg1 Mg 0.00000 0.99670 0.27997 1.00000
  Co1 Co 0.50000 0.99192 0.72379 1.00000
  Co2 Co 0.50000 0.49191 0.22244 1.00000
  Co3 Co 0.00000 0.50814 0.77850 1.00000
  As1 As 0.00000 0.05246 0.60699 1.00000
  As2 As 0.00000 0.45170 0.10547 1.00000
  As3 As 0.50000 0.55446 0.89279 1.00000
  As4 As 0.50000 0.94164 0.39497 1.00000
  O1 O 0.00000 0.16077 0.45457 1.00000
  O2 O 0.78708 0.20635 0.68004 1.00000
  O3 O 0.21292 0.20635 0.68004 1.00000
  O4 O 0.50000 0.27091 0.38758 1.00000
  O5 O 0.50000 0.22634 0.88811 1.00000
  O6 O 0.79039 0.29479 0.17970 1.00000
  O7 O 0.20961 0.29479 0.17970 1.00000
  O8 O 0.00000 0.34326 0.95295 1.00000
  O9 O 0.50000 0.66602 0.04418 1.00000
  O10 O 0.29031 0.71311 0.81642 1.00000
  O11 O 0.70969 0.71311 0.81642 1.00000
  O12 O 0.00000 0.77932 0.11387 1.00000
  O13 O 0.00000 0.72333 0.61323 1.00000
  O14 O 0.28742 0.79433 0.31964 1.00000
  O15 O 0.71258 0.79433 0.31964 1.00000
  O16 O 0.50000 0.82562 0.54643 1.00000

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