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NaMn2P2(H2O5)2

Alexandria ALEX

Alex-ID: agm007377480 · Space group: P1 (#1)

Basic Information

Formula
NaMn2P2(H2O5)2
Alex-ID
agm007377480
Elements
5
Sites
19
Space group
P1 (#1)
Crystal system
triclinic
Volume
206.01
ų
Cell a
5.2162
Å
Cell b
5.4564
Å
Cell c
7.8677
Å
α angle
103.49
°
β angle
103.55
°
γ angle
99.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaMn2P2(H2O5)2
Na
1.00 · 5.3%
Mn
2.00 · 10.5%
P
2.00 · 10.5%
H
4.00 · 21.1%
O
10.00 · 52.6%

Energy & Stability

Energy above hull
0.0266
eV/atom
Formation energy
-2.1460
eV/atom
Corrected total energy
-133.7923
eV
Raw total energy
-123.4077
eV

Electronic Structure

Indirect band gap
0.7510
eV
Direct band gap
0.7741
eV
DOS at Fermi level
-0.1001
Total magnetisation
9.0000
μB

Additional Information

Prototype ID

AB2C2D4E10_15_spg1

Decomposition

MnPH2O5 NaMnPO4 H2O

Computed at

2024-05-09 20:36:20.038899

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: agm007377480).

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 agm007377480
data_agm007377480
_cell_length_a     5.21620
_cell_length_b     5.45643
_cell_length_c     7.86770
_cell_angle_alpha  103.49361
_cell_angle_beta   103.54820
_cell_angle_gamma  99.37061
_cell_volume       206.01057
_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
  Na1 Na 0.08273 0.36220 0.90413 1.00000
  Mn1 Mn 0.99529 0.49374 0.49361 1.00000
  Mn2 Mn 0.51470 0.00579 0.00932 1.00000
  P1 P 0.43165 0.57617 0.26556 1.00000
  P2 P 0.56569 0.43927 0.73812 1.00000
  H1 H 0.88262 0.94959 0.29770 1.00000
  H2 H 0.07933 0.13954 0.22354 1.00000
  H3 H 0.11816 0.00863 0.67555 1.00000
  H4 H 0.91293 0.84939 0.76763 1.00000
  O1 O 0.35817 0.72386 0.12380 1.00000
  O2 O 0.28955 0.65003 0.41687 1.00000
  O3 O 0.63230 0.29931 0.88605 1.00000
  O4 O 0.72200 0.35164 0.59681 1.00000
  O5 O 0.74805 0.65673 0.35152 1.00000
  O6 O 0.33459 0.27961 0.16938 1.00000
  O7 O 0.24964 0.34687 0.64941 1.00000
  O8 O 0.65448 0.73661 0.81993 1.00000
  O9 O 0.10202 0.88511 0.74866 1.00000
  O10 O 0.90108 0.10843 0.25525 1.00000
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