Na5MnP2(O4F)2
Alexandria ALEXAlex-ID: agm010791293 · Space group: P-3 (#147)
Basic Information
Formula
Na5MnP2(O4F)2
Alex-ID
agm010791293
Elements
5
Sites
54
Space group
P-3 (#147)
Crystal system
trigonal
Volume
675.01
ų
Cell a
10.6772
Å
Cell b
10.6772
Å
Cell c
6.8370
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Na5MnP2(O4F)2
Na
15.00 · 27.8%
Mn
3.00 · 5.6%
P
6.00 · 11.1%
O
24.00 · 44.4%
F
6.00 · 11.1%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-2.6349
eV/atom
Corrected total energy
-349.5598
eV
Raw total energy
-327.6623
eV
Electronic Structure
Indirect band gap
1.2579
eV
Direct band gap
1.2594
eV
DOS at Fermi level
-0.0047
Total magnetisation
11.6896
μB
Additional Information
Prototype ID
AB2C2D5E8_2_spg143
Decomposition
Na5MnP2(O4F)2
Computed at
2024-07-31 19:08:09.513777
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: agm010791293).
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
|
Drag to rotate · Scroll to zoom · Right-click to pan
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm010791293
data_agm010791293
_cell_length_a 10.67722
_cell_length_b 10.67722
_cell_length_c 6.83698
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 120.00000
_cell_volume 675.01169
_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 0.66667 0.33333 0.55536 1.00000
Na2 Na 0.00000 0.00000 0.50000 1.00000
Na3 Na 0.33333 0.66667 0.44464 1.00000
Na4 Na 0.66667 0.33333 0.97787 1.00000
Na5 Na 0.14326 0.31973 0.24752 1.00000
Na6 Na 0.82353 0.14326 0.75248 1.00000
Na7 Na 0.50000 0.00000 0.50000 1.00000
Na8 Na 0.68027 0.82353 0.24752 1.00000
Na9 Na 0.85674 0.68027 0.75248 1.00000
Na10 Na 0.17647 0.85674 0.24752 1.00000
Na11 Na 0.00000 0.50000 0.50000 1.00000
Na12 Na 0.33333 0.66667 0.02213 1.00000
Na13 Na 0.00000 0.00000 0.00000 1.00000
Na14 Na 0.31973 0.17647 0.75248 1.00000
Na15 Na 0.50000 0.50000 0.50000 1.00000
Mn1 Mn 0.50000 0.50000 0.00000 1.00000
Mn2 Mn 0.50000 0.00000 0.00000 1.00000
Mn3 Mn 0.00000 0.50000 0.00000 1.00000
P1 P 0.82016 0.63071 0.24412 1.00000
P2 P 0.36929 0.18946 0.24412 1.00000
P3 P 0.81054 0.17984 0.24412 1.00000
P4 P 0.63071 0.81054 0.75588 1.00000
P5 P 0.18946 0.82016 0.75588 1.00000
P6 P 0.17984 0.36929 0.75588 1.00000
O1 O 0.83272 0.56966 0.44078 1.00000
O2 O 0.92314 0.34456 0.20725 1.00000
O3 O 0.43034 0.26306 0.44078 1.00000
O4 O 0.57858 0.92314 0.79275 1.00000
O5 O 0.91089 0.79726 0.23617 1.00000
O6 O 0.56966 0.73694 0.55922 1.00000
O7 O 0.16728 0.43034 0.55922 1.00000
O8 O 0.11364 0.91089 0.76383 1.00000
O9 O 0.73694 0.16728 0.44078 1.00000
O10 O 0.29977 0.86171 0.93203 1.00000
O11 O 0.70023 0.13829 0.06797 1.00000
O12 O 0.26306 0.83272 0.55922 1.00000
O13 O 0.86171 0.56194 0.06797 1.00000
O14 O 0.42142 0.07686 0.20725 1.00000
O15 O 0.65544 0.57858 0.20725 1.00000
O16 O 0.07686 0.65544 0.79275 1.00000
O17 O 0.20274 0.11364 0.23617 1.00000
O18 O 0.43806 0.29977 0.06797 1.00000
O19 O 0.08911 0.20274 0.76383 1.00000
O20 O 0.34456 0.42142 0.79275 1.00000
O21 O 0.79726 0.88636 0.76383 1.00000
O22 O 0.56194 0.70023 0.93203 1.00000
O23 O 0.13829 0.43806 0.93203 1.00000
O24 O 0.88636 0.08911 0.23617 1.00000
F1 F 0.51611 0.14390 0.77658 1.00000
F2 F 0.48389 0.85610 0.22342 1.00000
F3 F 0.62779 0.48389 0.77658 1.00000
F4 F 0.14390 0.62779 0.22342 1.00000
F5 F 0.85610 0.37221 0.77658 1.00000
F6 F 0.37221 0.51611 0.22342 1.00000
