NaMn2P3O10

Alexandria ALEX

Alex-ID: agm019976545 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

NaMn2P3O10

Alex-ID

agm019976545

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

396.08

Å³

Cell a

6.7985

Cell b

7.8638

Cell c

8.6413

α angle

105.62

β angle

109.22

γ angle

102.39

Composition

Element Composition (atomic fraction)

Composition Info

Formula

NaMn2P3O10

2.00 · 6.3%

4.00 · 12.5%

6.00 · 18.8%

20.00 · 62.5%

Energy & Stability

Energy above hull

0.0116

eV/atom

Formation energy

-2.5971

eV/atom

Corrected total energy

-254.0461

Raw total energy

-233.2769

Electronic Structure

Indirect band gap

3.6302

Direct band gap

3.6917

DOS at Fermi level

0.0000

Total magnetisation

20.0000

μB

Additional Information

Prototype ID

AB2C3D10_37_spg2

Decomposition

Na3Mn2P5O16 NaMn6P7O24

Computed at

2025-01-26 18:20:59

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: agm019976545).

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 agm019976545
data_agm019976545
_cell_length_a     6.79846
_cell_length_b     7.86377
_cell_length_c     8.64132
_cell_angle_alpha  105.61637
_cell_angle_beta   109.22113
_cell_angle_gamma  102.39382
_cell_volume       396.07530
_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 0.25438 0.31775 0.45071 1.00000
  Na2 Na 0.74562 0.68225 0.54929 1.00000
  Mn1 Mn 0.89556 0.17355 0.06543 1.00000
  Mn2 Mn 0.10444 0.82645 0.93457 1.00000
  Mn3 Mn 0.53704 0.35021 0.85459 1.00000
  Mn4 Mn 0.46296 0.64979 0.14541 1.00000
  P1 P 0.00528 0.63080 0.21896 1.00000
  P2 P 0.99472 0.36920 0.78104 1.00000
  P3 P 0.53484 0.75197 0.81462 1.00000
  P4 P 0.46516 0.24803 0.18538 1.00000
  P5 P 0.23085 0.91584 0.60584 1.00000
  P6 P 0.76915 0.08416 0.39416 1.00000
  O1 O 0.16346 0.71503 0.14475 1.00000
  O2 O 0.83654 0.28497 0.85525 1.00000
  O3 O 0.43480 0.78911 0.94992 1.00000
  O4 O 0.56520 0.21089 0.05008 1.00000
  O5 O 0.76430 0.60398 0.10698 1.00000
  O6 O 0.23570 0.39602 0.89302 1.00000
  O7 O 0.34702 0.10712 0.61482 1.00000
  O8 O 0.65298 0.89288 0.38518 1.00000
  O9 O 0.40585 0.80835 0.64898 1.00000
  O10 O 0.59415 0.19165 0.35102 1.00000
  O11 O 0.50350 0.54689 0.72046 1.00000
  O12 O 0.49650 0.45311 0.27954 1.00000
  O13 O 0.04431 0.46079 0.25865 1.00000
  O14 O 0.95569 0.53921 0.74135 1.00000
  O15 O 0.09911 0.90649 0.71529 1.00000
  O16 O 0.90089 0.09351 0.28471 1.00000
  O17 O 0.77705 0.87772 0.88550 1.00000
  O18 O 0.22295 0.12228 0.11450 1.00000
  O19 O 0.06106 0.78982 0.40798 1.00000
  O20 O 0.93894 0.21018 0.59202 1.00000

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