Na2MnPCO7

Alexandria ALEX

Alex-ID: agm005276865 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

Na2MnPCO7

Alex-ID

agm005276865

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

629.47

Å³

Cell a

8.3848

Cell b

8.4710

Cell c

9.0781

α angle

90.76

β angle

89.94

γ angle

102.49

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Na2MnPCO7

8.00 · 16.7%

4.00 · 8.3%

28.00 · 58.3%

Energy & Stability

Energy above hull

0.0081

eV/atom

Formation energy

-2.3076

eV/atom

Corrected total energy

-355.3622

Raw total energy

-328.9746

Electronic Structure

Indirect band gap

0.5763

Direct band gap

0.6061

DOS at Fermi level

-0.1471

Total magnetisation

16.0000

μB

Additional Information

Prototype ID

ABCD2E7_143_spg1

Decomposition

Na2MnPCO7

Computed at

2024-10-20 08:30:05

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: agm005276865).

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 agm005276865
data_agm005276865
_cell_length_a     8.38478
_cell_length_b     8.47097
_cell_length_c     9.07805
_cell_angle_alpha  90.75861
_cell_angle_beta   89.93575
_cell_angle_gamma  102.49111
_cell_volume       629.46988
_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 0.38359 0.38449 0.22167 1.00000
  Na2 Na 0.63605 0.13747 0.22551 1.00000
  Na3 Na 0.14951 0.62720 0.25680 1.00000
  Na4 Na 0.87446 0.88797 0.25175 1.00000
  Na5 Na 0.14464 0.11660 0.74953 1.00000
  Na6 Na 0.85823 0.36476 0.76146 1.00000
  Na7 Na 0.60161 0.61506 0.77220 1.00000
  Na8 Na 0.04550 0.75117 0.91303 1.00000
  Mn1 Mn 0.73756 0.49323 0.35446 1.00000
  Mn2 Mn 0.24019 0.98946 0.35979 1.00000
  Mn3 Mn 0.25866 0.51246 0.64403 1.00000
  Mn4 Mn 0.75742 0.01333 0.65036 1.00000
  P1 P 0.01923 0.27004 0.42867 1.00000
  P2 P 0.52530 0.77204 0.42834 1.00000
  P3 P 0.47824 0.23610 0.56690 1.00000
  P4 P 0.97013 0.72114 0.57952 1.00000
  C1 C 0.25599 0.01018 0.07962 1.00000
  C2 C 0.78199 0.52836 0.07495 1.00000
  C3 C 0.22516 0.47637 0.92433 1.00000
  C4 C 0.73329 0.98264 0.92274 1.00000
  O1 O 0.22619 0.48722 0.06334 1.00000
  O2 O 0.73836 0.97829 0.06093 1.00000
  O3 O 0.67157 0.42115 0.14703 1.00000
  O4 O 0.15672 0.90225 0.16453 1.00000
  O5 O 0.36225 0.11456 0.15387 1.00000
  O6 O 0.88607 0.62558 0.15781 1.00000
  O7 O 0.07576 0.13825 0.33465 1.00000
  O8 O 0.58854 0.64916 0.32547 1.00000
  O9 O 0.88485 0.32947 0.34109 1.00000
  O10 O 0.39570 0.83497 0.33760 1.00000
  O11 O 0.16834 0.41908 0.45155 1.00000
  O12 O 0.53653 0.30169 0.41291 1.00000
  O13 O 0.04696 0.78910 0.43334 1.00000
  O14 O 0.67560 0.91781 0.45852 1.00000
  O15 O 0.32907 0.08822 0.54292 1.00000
  O16 O 0.95732 0.20233 0.58049 1.00000
  O17 O 0.45608 0.69578 0.57276 1.00000
  O18 O 0.81245 0.58415 0.54590 1.00000
  O19 O 0.61610 0.18630 0.65360 1.00000
  O20 O 0.41624 0.36298 0.66341 1.00000
  O21 O 0.08360 0.64014 0.67384 1.00000
  O22 O 0.92295 0.85238 0.67987 1.00000
  O23 O 0.12687 0.36996 0.84585 1.00000
  O24 O 0.63571 0.88349 0.83689 1.00000
  O25 O 0.83663 0.09574 0.84799 1.00000
  O26 O 0.32844 0.58576 0.84652 1.00000
  O27 O 0.23705 0.00020 0.94289 1.00000
  O28 O 0.78377 0.53431 0.93546 1.00000

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