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Mn2Nb(P2O7)2

Alexandria ALEX

Alex-ID: agm011035010 · Space group: P1 (#1)

Basic Information

Formula
Mn2Nb(P2O7)2
Alex-ID
agm011035010
Elements
4
Sites
21
Space group
P1 (#1)
Crystal system
triclinic
Volume
302.84
ų
Cell a
5.1077
Å
Cell b
7.1637
Å
Cell c
8.7374
Å
α angle
88.87
°
β angle
88.07
°
γ angle
71.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn2Nb(P2O7)2
Mn
2.00 · 9.5%
Nb
1.00 · 4.8%
P
4.00 · 19.0%
O
14.00 · 66.7%

Energy & Stability

Energy above hull
0.0687
eV/atom
Formation energy
-2.6157
eV/atom
Corrected total energy
-174.3922
eV
Raw total energy
-161.1984
eV

Electronic Structure

Indirect band gap
0.4098
eV
Direct band gap
0.4165
eV
DOS at Fermi level
1.1098
Total magnetisation
11.0000
μB

Additional Information

Prototype ID

AB2C4D14_54_spg1

Decomposition

MnP4 Nb2(PO4)3 Mn2P2O7 Mn(PO3)2

Computed at

2024-04-23 05:57:59.794957

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: agm011035010).

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 agm011035010
data_agm011035010
_cell_length_a     5.10773
_cell_length_b     7.16366
_cell_length_c     8.73740
_cell_angle_alpha  88.86533
_cell_angle_beta   88.07189
_cell_angle_gamma  71.41479
_cell_volume       302.84425
_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 0.20439 0.30717 0.36978 1.00000
  Mn2 Mn 0.18077 0.27483 0.97128 1.00000
  Nb1 Nb 0.77388 0.74334 0.50534 1.00000
  P1 P 0.62088 0.52636 0.18650 1.00000
  P2 P 0.76121 0.10453 0.76890 1.00000
  P3 P 0.23857 0.91760 0.28198 1.00000
  P4 P 0.37202 0.48835 0.68068 1.00000
  O1 O 0.01168 0.83922 0.34923 1.00000
  O2 O 0.82765 0.91626 0.66994 1.00000
  O3 O 0.81112 0.48300 0.04973 1.00000
  O4 O 0.78083 0.52019 0.33957 1.00000
  O5 O 0.53760 0.63106 0.63459 1.00000
  O6 O 0.41550 0.95860 0.41369 1.00000
  O7 O 0.43243 0.75932 0.16933 1.00000
  O8 O 0.57177 0.27123 0.64260 1.00000
  O9 O 0.58274 0.09871 0.90799 1.00000
  O10 O 0.42192 0.40767 0.20690 1.00000
  O11 O 0.26131 0.51313 0.84095 1.00000
  O12 O 0.14751 0.51251 0.55493 1.00000
  O13 O 0.12551 0.11291 0.19699 1.00000
  O14 O 0.01791 0.16015 0.79026 1.00000
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