Na4MnFe3(As2O7)4

Alexandria ALEX

Alex-ID: agm011021908 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

Na4MnFe3(As2O7)4

Alex-ID

agm011021908

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

589.98

Å³

Cell a

7.7540

Cell b

8.1202

Cell c

10.0723

α angle

89.83

β angle

68.48

γ angle

89.93

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Na4MnFe3(As2O7)4

4.00 · 9.1%

1.00 · 2.3%

3.00 · 6.8%

8.00 · 18.2%

28.00 · 63.6%

Energy & Stability

Energy above hull

0.0390

eV/atom

Formation energy

-1.8221

eV/atom

Corrected total energy

-296.0306

Raw total energy

-266.4866

Electronic Structure

Indirect band gap

1.7829

Direct band gap

1.7878

DOS at Fermi level

0.0000

Total magnetisation

13.0000

μB

Additional Information

Prototype ID

AB3C4D8E28_3_spg1

Decomposition

NaMnAs2O7 NaFeAs2O7

Computed at

2024-09-06 19:49:54.737855

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: agm011021908).

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 agm011021908
data_agm011021908
_cell_length_a     7.75405
_cell_length_b     8.12017
_cell_length_c     10.07233
_cell_angle_alpha  89.82838
_cell_angle_beta   68.48030
_cell_angle_gamma  89.92587
_cell_volume       589.98433
_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 0.70967 0.47261 0.29149 1.00000
  Na2 Na 0.29319 0.97542 0.20749 1.00000
  Na3 Na 0.29358 0.52243 0.70571 1.00000
  Na4 Na 0.70546 0.02613 0.79218 1.00000
  Mn1 Mn 0.25614 0.99167 0.75301 1.00000
  Fe1 Fe 0.74178 0.49113 0.74805 1.00000
  Fe2 Fe 0.74207 0.00876 0.24811 1.00000
  Fe3 Fe 0.25893 0.50954 0.25274 1.00000
  As1 As 0.08256 0.75887 0.04110 1.00000
  As2 As 0.92187 0.25586 0.45567 1.00000
  As3 As 0.92237 0.24185 0.95482 1.00000
  As4 As 0.07813 0.74808 0.54554 1.00000
  As5 As 0.67218 0.70633 0.04514 1.00000
  As6 As 0.32737 0.20206 0.45778 1.00000
  As7 As 0.32778 0.29172 0.95447 1.00000
  As8 As 0.66822 0.79491 0.54622 1.00000
  O1 O 0.69322 0.70098 0.87123 1.00000
  O2 O 0.30109 0.19807 0.63407 1.00000
  O3 O 0.30417 0.29840 0.12905 1.00000
  O4 O 0.69628 0.79846 0.37064 1.00000
  O5 O 0.19181 0.78458 0.86080 1.00000
  O6 O 0.81678 0.28225 0.63462 1.00000
  O7 O 0.81522 0.21753 0.13406 1.00000
  O8 O 0.18617 0.71901 0.36676 1.00000
  O9 O 0.52807 0.57303 0.16456 1.00000
  O10 O 0.47401 0.07217 0.33760 1.00000
  O11 O 0.47446 0.42293 0.83518 1.00000
  O12 O 0.52318 0.92918 0.66357 1.00000
  O13 O 0.01201 0.93064 0.14464 1.00000
  O14 O 0.99021 0.43035 0.35428 1.00000
  O15 O 0.98964 0.06612 0.85465 1.00000
  O16 O 0.01088 0.57411 0.64784 1.00000
  O17 O 0.88162 0.63493 0.06647 1.00000
  O18 O 0.12227 0.13183 0.42899 1.00000
  O19 O 0.12252 0.36588 0.92817 1.00000
  O20 O 0.87426 0.86827 0.57152 1.00000
  O21 O 0.64271 0.90736 0.09976 1.00000
  O22 O 0.35535 0.40417 0.40401 1.00000
  O23 O 0.35186 0.08916 0.90257 1.00000
  O24 O 0.64095 0.59344 0.60096 1.00000
  O25 O 0.22169 0.63802 0.09594 1.00000
  O26 O 0.77955 0.13846 0.40238 1.00000
  O27 O 0.78010 0.36008 0.90158 1.00000
  O28 O 0.21861 0.87324 0.59462 1.00000

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