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MnNbFe(P2O7)2

Alexandria ALEX

Alex-ID: agm011020135 · Space group: P1 (#1)

Basic Information

Formula
MnNbFe(P2O7)2
Alex-ID
agm011020135
Elements
5
Sites
21
Space group
P1 (#1)
Crystal system
triclinic
Volume
291.47
ų
Cell a
5.0536
Å
Cell b
7.0380
Å
Cell c
8.6247
Å
α angle
88.90
°
β angle
88.66
°
γ angle
71.89
°

Composition

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

Energy & Stability

Energy above hull
0.0584
eV/atom
Formation energy
-2.5946
eV/atom
Corrected total energy
-173.2427
eV
Raw total energy
-158.9968
eV

Electronic Structure

Indirect band gap
0.1713
eV
Direct band gap
0.1773
eV
DOS at Fermi level
2.6974
Total magnetisation
10.0006
μB

Additional Information

Prototype ID

ABCD4E14_10_spg1

Decomposition

MnFe(PO3)4 MnFeP2O7 Mn2P2O7 NbPO5 FeP

Computed at

2024-04-14 11:36:37

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: agm011020135).

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 agm011020135
data_agm011020135
_cell_length_a     5.05360
_cell_length_b     7.03797
_cell_length_c     8.62471
_cell_angle_alpha  88.89992
_cell_angle_beta   88.65944
_cell_angle_gamma  71.89483
_cell_volume       291.46518
_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 0.19070 0.30412 0.87985 1.00000
  Nb1 Nb 0.19723 0.28860 0.48422 1.00000
  Fe1 Fe 0.77586 0.75392 0.00691 1.00000
  P1 P 0.38828 0.49775 0.17825 1.00000
  P2 P 0.22413 0.91650 0.77611 1.00000
  P3 P 0.77419 0.10036 0.27666 1.00000
  P4 P 0.60939 0.51897 0.68479 1.00000
  O1 O 0.02614 0.16691 0.32716 1.00000
  O2 O 0.12756 0.10380 0.66773 1.00000
  O3 O 0.16749 0.50115 0.05684 1.00000
  O4 O 0.26340 0.50333 0.34501 1.00000
  O5 O 0.38847 0.40455 0.67724 1.00000
  O6 O 0.58673 0.10582 0.42173 1.00000
  O7 O 0.60617 0.27266 0.15624 1.00000
  O8 O 0.44420 0.75266 0.66946 1.00000
  O9 O 0.38097 0.98187 0.90677 1.00000
  O10 O 0.53853 0.64815 0.15423 1.00000
  O11 O 0.75935 0.48090 0.83980 1.00000
  O12 O 0.80179 0.47811 0.54227 1.00000
  O13 O 0.86771 0.91145 0.18819 1.00000
  O14 O 0.99287 0.83634 0.82712 1.00000
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