NaMnCrAs2(O4F)2
Alexandria ALEXAlex-ID: agm010343461 · Space group: P1 (#1)
Basic Information
Formula
NaMnCrAs2(O4F)2
Alex-ID
agm010343461
Elements
6
Sites
45
Space group
P1 (#1)
Crystal system
triclinic
Volume
594.85
ų
Cell a
7.5272
Å
Cell b
8.5707
Å
Cell c
10.7015
Å
α angle
114.83
°
β angle
106.71
°
γ angle
89.67
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
NaMnCrAs2(O4F)2
Na
3.00 · 6.7%
Mn
3.00 · 6.7%
Cr
3.00 · 6.7%
As
6.00 · 13.3%
O
24.00 · 53.3%
F
6.00 · 13.3%
Energy & Stability
Energy above hull
0.0482
eV/atom
Formation energy
-2.0413
eV/atom
Corrected total energy
-307.6110
eV
Raw total energy
-279.6745
eV
Electronic Structure
Indirect band gap
0.7259
eV
Direct band gap
0.7539
eV
DOS at Fermi level
-0.3618
Total magnetisation
17.9413
μB
Additional Information
Prototype ID
ABCD2E2F8_7_spg1
Decomposition
Mn(AsO3)2 Mn(OF)2 NaCrAsO4F
Computed at
2024-06-01 03:12:17.575271
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: agm010343461).
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 agm010343461
data_agm010343461
_cell_length_a 7.52723
_cell_length_b 8.57067
_cell_length_c 10.70152
_cell_angle_alpha 114.82539
_cell_angle_beta 106.71261
_cell_angle_gamma 89.67460
_cell_volume 594.84564
_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 0.25031 0.41918 0.49905 1.00000
Na2 Na 0.06589 0.25818 0.84963 1.00000
Na3 Na 0.42495 0.90722 0.15526 1.00000
Mn1 Mn 0.50000 0.49095 0.99482 1.00000
Mn2 Mn 0.83274 0.16824 0.33409 1.00000
Mn3 Mn 0.16706 0.83667 0.66834 1.00000
Cr1 Cr 0.99349 0.99751 0.00006 1.00000
Cr2 Cr 0.66502 0.33399 0.66537 1.00000
Cr3 Cr 0.33293 0.66886 0.33396 1.00000
As1 As 0.57970 0.73167 0.84272 1.00000
As2 As 0.08614 0.60495 0.82409 1.00000
As3 As 0.75051 0.93479 0.49291 1.00000
As4 As 0.24520 0.06051 0.50666 1.00000
As5 As 0.91577 0.39873 0.17267 1.00000
As6 As 0.41635 0.27275 0.16343 1.00000
O1 O 0.60552 0.70009 0.99531 1.00000
O2 O 0.12580 0.79722 0.98087 1.00000
O3 O 0.89711 0.47989 0.81103 1.00000
O4 O 0.54080 0.53542 0.68751 1.00000
O5 O 0.06154 0.62789 0.66831 1.00000
O6 O 0.26429 0.48267 0.84905 1.00000
O7 O 0.78554 0.13214 0.64755 1.00000
O8 O 0.42964 0.19320 0.52129 1.00000
O9 O 0.60419 0.16108 0.18435 1.00000
O10 O 0.77488 0.85061 0.85675 1.00000
O11 O 0.06145 0.17734 0.48317 1.00000
O12 O 0.70789 0.97454 0.34271 1.00000
O13 O 0.27763 0.03854 0.66359 1.00000
O14 O 0.94054 0.82937 0.51450 1.00000
O15 O 0.23484 0.13293 0.14481 1.00000
O16 O 0.39581 0.84520 0.82097 1.00000
O17 O 0.55963 0.80877 0.47692 1.00000
O18 O 0.22055 0.87411 0.34788 1.00000
O19 O 0.71950 0.49574 0.14907 1.00000
O20 O 0.95880 0.35975 0.32300 1.00000
O21 O 0.43698 0.45860 0.32143 1.00000
O22 O 0.10304 0.52995 0.18980 1.00000
O23 O 0.90057 0.20975 0.01508 1.00000
O24 O 0.37118 0.30296 0.00897 1.00000
F1 F 0.73243 0.34079 0.51219 1.00000
F2 F 0.60143 0.32773 0.82156 1.00000
F3 F 0.92129 0.99542 0.15339 1.00000
F4 F 0.06448 0.99731 0.83974 1.00000
F5 F 0.40724 0.66452 0.17637 1.00000
F6 F 0.26113 0.67135 0.49259 1.00000
