Mn2Co(P2O7)2

Alexandria ALEX

Alex-ID: agm011024550 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

Mn2Co(P2O7)2

Alex-ID

agm011024550

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

271.80

Å³

Cell a

4.9334

Cell b

6.9888

Cell c

8.2684

α angle

90.67

β angle

86.92

γ angle

72.78

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Mn2Co(P2O7)2

2.00 · 9.5%

1.00 · 4.8%

4.00 · 19.0%

14.00 · 66.7%

Energy & Stability

Energy above hull

0.0291

eV/atom

Formation energy

-2.3949

eV/atom

Corrected total energy

-166.8105

Raw total energy

-151.7428

Electronic Structure

Indirect band gap

0.6991

Direct band gap

0.7077

DOS at Fermi level

-0.1465

Total magnetisation

12.9995

μB

Additional Information

Prototype ID

AB2C4D14_52_spg1

Decomposition

Co(PO3)2 MnPO4

Computed at

2024-05-15 03:33:52.629448

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: agm011024550).

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 agm011024550
data_agm011024550
_cell_length_a     4.93336
_cell_length_b     6.98879
_cell_length_c     8.26837
_cell_angle_alpha  90.67201
_cell_angle_beta   86.92223
_cell_angle_gamma  72.78268
_cell_volume       271.79734
_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 0.18961 0.29476 0.37999 1.00000
  Mn2 Mn 0.76184 0.74904 0.50279 1.00000
  Co1 Co 0.20577 0.28150 0.97959 1.00000
  P1 P 0.61335 0.51934 0.18428 1.00000
  P2 P 0.77871 0.10948 0.76749 1.00000
  P3 P 0.20904 0.91517 0.27089 1.00000
  P4 P 0.38920 0.49985 0.68375 1.00000
  O1 O 0.96096 0.83638 0.32125 1.00000
  O2 O 0.86004 0.91743 0.66434 1.00000
  O3 O 0.83810 0.46744 0.04663 1.00000
  O4 O 0.74627 0.51444 0.35267 1.00000
  O5 O 0.54652 0.65768 0.66724 1.00000
  O6 O 0.36364 0.96841 0.41527 1.00000
  O7 O 0.43350 0.74830 0.15675 1.00000
  O8 O 0.61194 0.27856 0.64245 1.00000
  O9 O 0.57714 0.11181 0.91661 1.00000
  O10 O 0.40738 0.39187 0.18777 1.00000
  O11 O 0.27154 0.50397 0.85759 1.00000
  O12 O 0.17151 0.51256 0.55423 1.00000
  O13 O 0.11645 0.10505 0.17119 1.00000
  O14 O 0.04465 0.16313 0.80838 1.00000

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