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MnNbCo(P2O7)2

Alexandria ALEX

Alex-ID: agm011018532 · Space group: P1 (#1)

Basic Information

Formula
MnNbCo(P2O7)2
Alex-ID
agm011018532
Elements
5
Sites
21
Space group
P1 (#1)
Crystal system
triclinic
Volume
290.43
ų
Cell a
5.0312
Å
Cell b
7.1328
Å
Cell c
8.5220
Å
α angle
90.15
°
β angle
88.75
°
γ angle
71.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnNbCo(P2O7)2
Mn
1.00 · 4.8%
Nb
1.00 · 4.8%
Co
1.00 · 4.8%
P
4.00 · 19.0%
O
14.00 · 66.7%

Energy & Stability

Energy above hull
0.0830
eV/atom
Formation energy
-2.5307
eV/atom
Corrected total energy
-170.5624
eV
Raw total energy
-157.1754
eV

Electronic Structure

Indirect band gap
0.4507
eV
Direct band gap
0.4657
eV
DOS at Fermi level
0.5625
Total magnetisation
9.0000
μB

Additional Information

Prototype ID

ABCD4E14_13_spg1

Decomposition

Mn(PO3)2 MnCo2(PO4)2 MnCo(PO3)4 Co2P NbPO5

Computed at

2024-04-23 07:07:19.392745

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: agm011018532).

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
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm011018532
data_agm011018532
_cell_length_a     5.03122
_cell_length_b     7.13284
_cell_length_c     8.52205
_cell_angle_alpha  90.14893
_cell_angle_beta   88.75062
_cell_angle_gamma  71.79072
_cell_volume       290.43079
_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 0.19863 0.30386 0.36687 1.00000
  Nb1 Nb 0.77121 0.74454 0.50683 1.00000
  Co1 Co 0.19600 0.28108 0.97818 1.00000
  P1 P 0.61547 0.51984 0.17787 1.00000
  P2 P 0.77022 0.11164 0.77685 1.00000
  P3 P 0.23510 0.91372 0.27381 1.00000
  P4 P 0.37216 0.49128 0.68719 1.00000
  O1 O 0.00941 0.83218 0.34303 1.00000
  O2 O 0.83460 0.92104 0.67448 1.00000
  O3 O 0.81650 0.47247 0.04202 1.00000
  O4 O 0.76658 0.51465 0.33934 1.00000
  O5 O 0.53196 0.63986 0.64293 1.00000
  O6 O 0.41350 0.95933 0.41015 1.00000
  O7 O 0.43193 0.75333 0.15853 1.00000
  O8 O 0.58202 0.27637 0.64710 1.00000
  O9 O 0.58694 0.10956 0.91830 1.00000
  O10 O 0.40725 0.40341 0.19260 1.00000
  O11 O 0.25913 0.51561 0.85087 1.00000
  O12 O 0.14635 0.51084 0.55670 1.00000
  O13 O 0.11738 0.10762 0.18823 1.00000
  O14 O 0.03484 0.16391 0.79927 1.00000
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