NaNd3Mn2(PO7)2

Alexandria ALEX

Alex-ID: agm010736772 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula

NaNd3Mn2(PO7)2

Alex-ID

agm010736772

Elements

Sites

Space group

C2/m (#12)

Crystal system

monoclinic

Volume

254.27

Å³

Cell a

7.0373

Cell b

7.0373

Cell c

6.9920

α angle

62.13

β angle

62.13

γ angle

60.92

Composition

Element Composition (atomic fraction)

Composition Info

Formula

NaNd3Mn2(PO7)2

1.00 · 4.5%

3.00 · 13.6%

2.00 · 9.1%

14.00 · 63.6%

Energy & Stability

Energy above hull

0.3389

eV/atom

Formation energy

-2.6459

eV/atom

Corrected total energy

-172.4187

Raw total energy

-159.2249

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0322

DOS at Fermi level

4.3793

Total magnetisation

5.9721

μB

Additional Information

Prototype ID

AB2C2D3E14_8_spg12

Decomposition

Na3Nd(PO4)2 NdMn2O5 Nd3PO7 NaO4 NdPO4

Computed at

2024-06-24 11:32:52.570574

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: agm010736772).

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 agm010736772
data_agm010736772
_cell_length_a     7.03727
_cell_length_b     7.03727
_cell_length_c     6.99198
_cell_angle_alpha  62.13484
_cell_angle_beta   62.13484
_cell_angle_gamma  60.92224
_cell_volume       254.27168
_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 0.00000 0.00000 0.00000 1.00000
  Nd1 Nd 0.00000 0.00000 0.50000 1.00000
  Nd2 Nd 0.50000 0.00000 0.00000 1.00000
  Nd3 Nd 0.00000 0.50000 0.00000 1.00000
  Mn1 Mn 0.50000 0.50000 0.50000 1.00000
  Mn2 Mn 0.50000 0.50000 0.00000 1.00000
  P1 P 0.00000 0.50000 0.50000 1.00000
  P2 P 0.50000 0.00000 0.50000 1.00000
  O1 O 0.57962 0.57962 0.17191 1.00000
  O2 O 0.19369 0.19369 0.54611 1.00000
  O3 O 0.16399 0.57323 0.56424 1.00000
  O4 O 0.56572 0.14830 0.22118 1.00000
  O5 O 0.14830 0.56572 0.22118 1.00000
  O6 O 0.57323 0.16399 0.56424 1.00000
  O7 O 0.42038 0.42038 0.82809 1.00000
  O8 O 0.80631 0.80631 0.45389 1.00000
  O9 O 0.83601 0.42677 0.43576 1.00000
  O10 O 0.43428 0.85170 0.77882 1.00000
  O11 O 0.85170 0.43428 0.77882 1.00000
  O12 O 0.42677 0.83601 0.43576 1.00000
  O13 O 0.87831 0.87831 0.87535 1.00000
  O14 O 0.12169 0.12169 0.12465 1.00000

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