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Li2MnFe3(AsO4)4

Alexandria ALEX

Alex-ID: agm010298652 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
Li2MnFe3(AsO4)4
Alex-ID
agm010298652
Elements
5
Sites
26
Space group
P1 (#1)
Crystal system
triclinic
Volume
324.82
ų
Cell a
5.0241
Å
Cell b
6.0746
Å
Cell c
10.6443
Å
α angle
90.59
°
β angle
90.31
°
γ angle
90.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2MnFe3(AsO4)4
Li
2.00 · 7.7%
Mn
1.00 · 3.8%
Fe
3.00 · 11.5%
As
4.00 · 15.4%
O
16.00 · 61.5%

Energy & Stability

Energy above hull
0.0135
eV/atom
Formation energy
-1.9027
eV/atom
Corrected total energy
-185.7840
eV
Raw total energy
-164.6675
eV

Electronic Structure

Indirect band gap
1.4778
eV
Direct band gap
1.5425
eV
DOS at Fermi level
-0.0001
Total magnetisation
9.0000
μB

Additional Information

Prototype ID

AB2C3D4E16_11_spg1

Decomposition

Fe7(AsO4)6 LiFeAsO4 Mn3Fe4(AsO4)6 Li3AsO4

Computed at

2024-07-21 15:25:10.703703

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: agm010298652).

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 agm010298652
data_agm010298652
_cell_length_a     5.02414
_cell_length_b     6.07463
_cell_length_c     10.64432
_cell_angle_alpha  90.59040
_cell_angle_beta   90.30562
_cell_angle_gamma  90.67572
_cell_volume       324.81762
_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
  Li1 Li 0.00327 0.49765 0.00055 1.00000
  Li2 Li 0.50171 0.99925 0.50074 1.00000
  Mn1 Mn 0.51473 0.25575 0.22914 1.00000
  Fe1 Fe 0.01178 0.75142 0.27687 1.00000
  Fe2 Fe 0.48188 0.74707 0.77089 1.00000
  Fe3 Fe 0.98695 0.24853 0.72332 1.00000
  As1 As 0.05683 0.25071 0.41102 1.00000
  As2 As 0.42748 0.25035 0.89924 1.00000
  As3 As 0.57275 0.75175 0.09821 1.00000
  As4 As 0.94404 0.74759 0.59162 1.00000
  O1 O 0.18540 0.24151 0.56127 1.00000
  O2 O 0.21797 0.02980 0.33506 1.00000
  O3 O 0.19739 0.46678 0.32691 1.00000
  O4 O 0.28128 0.75978 0.59719 1.00000
  O5 O 0.23546 0.73690 0.11766 1.00000
  O6 O 0.26932 0.04317 0.81234 1.00000
  O7 O 0.25157 0.46404 0.82682 1.00000
  O8 O 0.32667 0.26105 0.05091 1.00000
  O9 O 0.66727 0.74227 0.94530 1.00000
  O10 O 0.75057 0.53879 0.17071 1.00000
  O11 O 0.73058 0.95755 0.18660 1.00000
  O12 O 0.76587 0.26309 0.88246 1.00000
  O13 O 0.72101 0.23871 0.40627 1.00000
  O14 O 0.79921 0.53037 0.67252 1.00000
  O15 O 0.78019 0.96887 0.66571 1.00000
  O16 O 0.81882 0.75726 0.44068 1.00000
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