Li4Mn3Fe3(WO8)2

Alexandria ALEX

Alex-ID: agm003236014 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

Li4Mn3Fe3(WO8)2

Alex-ID

agm003236014

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

302.97

Å³

Cell a

6.0201

Cell b

5.9577

Cell c

9.7957

α angle

91.42

β angle

90.34

γ angle

59.61

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Li4Mn3Fe3(WO8)2

4.00 · 14.3%

3.00 · 10.7%

2.00 · 7.1%

16.00 · 57.1%

Energy & Stability

Energy above hull

0.1693

eV/atom

Formation energy

-1.9981

eV/atom

Corrected total energy

-221.7375

Raw total energy

-188.5573

Electronic Structure

Indirect band gap

0.8421

Direct band gap

0.8519

DOS at Fermi level

-0.1194

Total magnetisation

-10.9432

μB

Additional Information

Prototype ID

A2B3C3D4E16_0_spg8

Decomposition

Mn(FeO2)2 Li2WO4 Mn3O4

Computed at

2021-12-22 08:21:58.660423

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: agm003236014).

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 agm003236014
data_agm003236014
_cell_length_a     6.02013
_cell_length_b     5.95773
_cell_length_c     9.79567
_cell_angle_alpha  91.41512
_cell_angle_beta   90.33997
_cell_angle_gamma  59.61181
_cell_volume       302.96639
_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 0.67612 0.64807 0.90987 1.00000
  Li2 Li 0.99942 0.00623 0.98783 1.00000
  Li3 Li 0.00154 0.99994 0.48652 1.00000
  Li4 Li 0.32906 0.33454 0.40866 1.00000
  Mn1 Mn 0.82918 0.34681 0.21437 1.00000
  Mn2 Mn 0.66070 0.16777 0.71236 1.00000
  Mn3 Mn 0.17149 0.16473 0.71449 1.00000
  Fe1 Fe 0.83095 0.83509 0.21146 1.00000
  Fe2 Fe 0.33995 0.83619 0.21484 1.00000
  Fe3 Fe 0.16901 0.65828 0.71392 1.00000
  W1 W 0.66314 0.67215 0.48520 1.00000
  W2 W 0.34378 0.32489 0.98653 1.00000
  O1 O 0.82263 0.83474 0.58675 1.00000
  O2 O 0.50430 0.96421 0.35584 1.00000
  O3 O 0.66597 0.65897 0.11284 1.00000
  O4 O 0.99944 0.01425 0.29958 1.00000
  O5 O 0.98947 0.01804 0.79948 1.00000
  O6 O 0.33814 0.83309 0.58945 1.00000
  O7 O 0.95603 0.51294 0.35361 1.00000
  O8 O 0.51572 0.52172 0.34427 1.00000
  O9 O 0.18310 0.66054 0.07881 1.00000
  O10 O 0.81408 0.35417 0.58114 1.00000
  O11 O 0.48758 0.46672 0.84745 1.00000
  O12 O 0.04728 0.46409 0.84960 1.00000
  O13 O 0.34225 0.30997 0.61610 1.00000
  O14 O 0.65644 0.18946 0.08818 1.00000
  O15 O 0.49104 0.02187 0.86358 1.00000
  O16 O 0.17248 0.18054 0.09510 1.00000

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