Mn2Co(AsO4)2

Alexandria ALEX

Alex-ID: agm011541171 · Space group: P2_1 (#4)

Alexandria Database API

Basic Information

Formula

Mn2Co(AsO4)2

Alex-ID

agm011541171

Elements

Sites

Space group

P2_1 (#4)

Crystal system

monoclinic

Volume

345.34

Å³

Cell a

5.1151

Cell b

6.2047

Cell c

10.8860

α angle

88.30

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Mn2Co(AsO4)2

4.00 · 15.4%

2.00 · 7.7%

4.00 · 15.4%

16.00 · 61.5%

Energy & Stability

Energy above hull

0.0199

eV/atom

Formation energy

-1.8236

eV/atom

Corrected total energy

-196.2688

Raw total energy

-174.5608

Electronic Structure

Indirect band gap

1.4299

Direct band gap

1.4309

DOS at Fermi level

-0.0001

Total magnetisation

26.0000

μB

Additional Information

Prototype ID

AB2C2D8_258_spg4

Decomposition

Mn3(AsO4)2 MnCo2(AsO4)2

Computed at

2024-09-23 06:38:31.695675

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: agm011541171).

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 agm011541171
data_agm011541171
_cell_length_a     5.11509
_cell_length_b     6.20469
_cell_length_c     10.88600
_cell_angle_alpha  88.29520
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       345.34205
_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
  Mn1 Mn 0.50567 0.25985 0.02700 1.00000
  Mn2 Mn 0.00567 0.74015 0.97300 1.00000
  Mn3 Mn 0.50167 0.00117 0.74368 1.00000
  Mn4 Mn 0.00167 0.99883 0.25632 1.00000
  Co1 Co 0.48875 0.73490 0.47729 1.00000
  Co2 Co 0.98875 0.26510 0.52271 1.00000
  As1 As 0.93868 0.75267 0.64623 1.00000
  As2 As 0.43868 0.24733 0.35377 1.00000
  As3 As 0.06271 0.24585 0.84180 1.00000
  As4 As 0.56271 0.75415 0.15820 1.00000
  O1 O 0.27366 0.76645 0.64140 1.00000
  O2 O 0.77366 0.23355 0.35860 1.00000
  O3 O 0.73001 0.22622 0.85215 1.00000
  O4 O 0.23001 0.77378 0.14785 1.00000
  O5 O 0.80556 0.55050 0.56027 1.00000
  O6 O 0.30556 0.44950 0.43973 1.00000
  O7 O 0.19219 0.44728 0.92830 1.00000
  O8 O 0.69219 0.55272 0.07170 1.00000
  O9 O 0.76905 0.97616 0.58115 1.00000
  O10 O 0.26905 0.02384 0.41885 1.00000
  O11 O 0.23387 0.02482 0.90865 1.00000
  O12 O 0.73387 0.97518 0.09135 1.00000
  O13 O 0.68151 0.75801 0.30677 1.00000
  O14 O 0.18151 0.24199 0.69323 1.00000
  O15 O 0.31665 0.24556 0.20631 1.00000
  O16 O 0.81665 0.75444 0.79369 1.00000

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