Na2HfMn(P2O7)2

Alexandria ALEX

Alex-ID: agm011229637 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

Na2HfMn(P2O7)2

Alex-ID

agm011229637

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

282.13

Å³

Cell a

6.6305

Cell b

6.6302

Cell c

7.1051

α angle

65.93

β angle

85.15

γ angle

81.75

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Na2HfMn(P2O7)2

2.00 · 9.1%

1.00 · 4.5%

4.00 · 18.2%

14.00 · 63.6%

Energy & Stability

Energy above hull

0.0315

eV/atom

Formation energy

-2.8524

eV/atom

Corrected total energy

-175.5677

Raw total energy

-164.0548

Electronic Structure

Indirect band gap

3.8194

Direct band gap

3.8201

DOS at Fermi level

0.0000

Total magnetisation

5.0000

μB

Additional Information

Prototype ID

ABC2D4E14_3_spg1

Decomposition

Na3Mn2P5O16 NaHf2(PO4)3

Computed at

2025-01-15 07:31:18

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: agm011229637).

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 agm011229637
data_agm011229637
_cell_length_a     6.63052
_cell_length_b     6.63018
_cell_length_c     7.10507
_cell_angle_alpha  65.93150
_cell_angle_beta   85.15135
_cell_angle_gamma  81.75125
_cell_volume       282.12622
_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 0.21186 0.20218 0.36001 1.00000
  Na2 Na 0.54202 0.56409 0.10449 1.00000
  Hf1 Hf 0.01167 0.97153 0.00238 1.00000
  Mn1 Mn 0.68297 0.78619 0.47017 1.00000
  P1 P 0.21171 0.67918 0.45397 1.00000
  P2 P 0.97136 0.53502 0.86948 1.00000
  P3 P 0.49589 0.11441 0.97248 1.00000
  P4 P 0.73339 0.24240 0.56828 1.00000
  O1 O 0.55246 0.25051 0.73464 1.00000
  O2 O 0.29729 0.51410 0.36595 1.00000
  O3 O 0.75779 0.63018 0.79190 1.00000
  O4 O 0.32604 0.97317 0.97176 1.00000
  O5 O 0.67862 0.10656 0.45860 1.00000
  O6 O 0.69127 0.95083 0.06903 1.00000
  O7 O 0.05129 0.67039 0.97427 1.00000
  O8 O 0.92917 0.13074 0.69975 1.00000
  O9 O 0.12305 0.53770 0.68244 1.00000
  O10 O 0.02181 0.83587 0.32887 1.00000
  O11 O 0.42714 0.27406 0.06987 1.00000
  O12 O 0.75206 0.48297 0.42541 1.00000
  O13 O 0.35777 0.82521 0.47662 1.00000
  O14 O 0.98548 0.28592 0.01653 1.00000

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