Na2MgMn2Fe(AsO4)4

Alexandria ALEX

Alex-ID: agm010295014 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

Na2MgMn2Fe(AsO4)4

Alex-ID

agm010295014

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

343.29

Å³

Cell a

5.1847

Cell b

6.1916

Cell c

10.6959

α angle

89.01

β angle

89.88

γ angle

89.41

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Na2MgMn2Fe(AsO4)4

2.00 · 7.7%

1.00 · 3.8%

2.00 · 7.7%

1.00 · 3.8%

4.00 · 15.4%

16.00 · 61.5%

Energy & Stability

Energy above hull

0.0319

eV/atom

Formation energy

-1.9924

eV/atom

Corrected total energy

-180.7670

Raw total energy

-163.4357

Electronic Structure

Indirect band gap

0.5066

Direct band gap

0.8012

DOS at Fermi level

-0.0549

Total magnetisation

14.0000

μB

Additional Information

Prototype ID

ABC2D2E4F16_1_spg1

Decomposition

Mn(AsO3)2 Na7Mn12(AsO4)12 Na2Mg2Fe(AsO4)3 Mn2AsO5 Na3Fe2(AsO4)3 NaMn8O16

Computed at

2024-06-24 11:36:26.563551

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: agm010295014).

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 agm010295014
data_agm010295014
_cell_length_a     5.18468
_cell_length_b     6.19164
_cell_length_c     10.69586
_cell_angle_alpha  89.01330
_cell_angle_beta   89.87984
_cell_angle_gamma  89.40922
_cell_volume       343.28512
_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 0.00887 0.50074 0.99747 1.00000
  Na2 Na 0.49313 0.00250 0.50118 1.00000
  Mg1 Mg 0.48032 0.27547 0.77478 1.00000
  Mn1 Mn 0.96694 0.75107 0.71521 1.00000
  Mn2 Mn 0.51236 0.73581 0.22610 1.00000
  Fe1 Fe 0.00573 0.24062 0.27891 1.00000
  As1 As 0.95103 0.25176 0.59903 1.00000
  As2 As 0.56835 0.24076 0.10492 1.00000
  As3 As 0.43887 0.77150 0.88752 1.00000
  As4 As 0.04298 0.73636 0.40495 1.00000
  O1 O 0.84262 0.24367 0.44634 1.00000
  O2 O 0.79372 0.03081 0.67009 1.00000
  O3 O 0.79186 0.45158 0.68179 1.00000
  O4 O 0.71834 0.74060 0.39915 1.00000
  O5 O 0.77252 0.74717 0.87006 1.00000
  O6 O 0.72686 0.03667 0.18930 1.00000
  O7 O 0.73919 0.44526 0.18106 1.00000
  O8 O 0.64484 0.26208 0.95138 1.00000
  O9 O 0.36833 0.74620 0.04250 1.00000
  O10 O 0.27509 0.56166 0.81410 1.00000
  O11 O 0.29869 0.98686 0.81191 1.00000
  O12 O 0.24158 0.25257 0.12963 1.00000
  O13 O 0.27431 0.25893 0.60895 1.00000
  O14 O 0.19085 0.52703 0.32497 1.00000
  O15 O 0.19697 0.95540 0.33059 1.00000
  O16 O 0.15567 0.74688 0.55811 1.00000

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