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Na3MnPCO7

Alexandria ALEX

Alex-ID: agm010968385 · Space group: P2_1 (#4)

Alexandria Database API

Basic Information

Formula
Na3MnPCO7
Alex-ID
agm010968385
Elements
5
Sites
26
Space group
P2_1 (#4)
Crystal system
monoclinic
Volume
340.58
ų
Cell a
6.8893
Å
Cell b
5.4570
Å
Cell c
9.3830
Å
α angle
74.90
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na3MnPCO7
Na
6.00 · 23.1%
Mn
2.00 · 7.7%
P
2.00 · 7.7%
C
2.00 · 7.7%
O
14.00 · 53.8%

Energy & Stability

Energy above hull
0.0193
eV/atom
Formation energy
-2.3485
eV/atom
Corrected total energy
-185.9971
eV
Raw total energy
-172.8034
eV

Electronic Structure

Indirect band gap
3.2997
eV
Direct band gap
3.2997
eV
DOS at Fermi level
0.0000
Total magnetisation
10.0000
μB

Additional Information

Prototype ID

ABCD3E7_40_spg4

Decomposition

Na3MnPCO7

Computed at

2024-11-14 07:35:19.881979

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: agm010968385).

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 agm010968385
data_agm010968385
_cell_length_a     6.88929
_cell_length_b     5.45701
_cell_length_c     9.38303
_cell_angle_alpha  74.90166
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       340.57693
_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 0.36583 0.55493 0.06078 1.00000
  Na2 Na 0.86583 0.44507 0.93922 1.00000
  Na3 Na 0.48400 0.91461 0.29646 1.00000
  Na4 Na 0.98400 0.08539 0.70354 1.00000
  Na5 Na 0.73883 0.40183 0.33250 1.00000
  Na6 Na 0.23883 0.59817 0.66750 1.00000
  Mn1 Mn 0.01269 0.92473 0.28816 1.00000
  Mn2 Mn 0.51269 0.07527 0.71184 1.00000
  P1 P 0.24166 0.36559 0.40461 1.00000
  P2 P 0.74166 0.63441 0.59539 1.00000
  C1 C 0.73709 0.93123 0.03126 1.00000
  C2 C 0.23709 0.06877 0.96874 1.00000
  O1 O 0.70166 0.69113 0.07602 1.00000
  O2 O 0.20166 0.30887 0.92398 1.00000
  O3 O 0.22719 0.94448 0.10753 1.00000
  O4 O 0.72719 0.05552 0.89247 1.00000
  O5 O 0.78571 0.06111 0.12582 1.00000
  O6 O 0.28571 0.93889 0.87418 1.00000
  O7 O 0.05389 0.26906 0.34357 1.00000
  O8 O 0.55389 0.73094 0.65643 1.00000
  O9 O 0.41694 0.33008 0.30939 1.00000
  O10 O 0.91694 0.66992 0.69061 1.00000
  O11 O 0.76882 0.78225 0.42984 1.00000
  O12 O 0.26882 0.21775 0.57016 1.00000
  O13 O 0.21572 0.65182 0.40136 1.00000
  O14 O 0.71572 0.34818 0.59864 1.00000
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