Li4FeCo3(AsO4)4

Alexandria ALEX

Alex-ID: agm010994840 · Space group: Cm (#8)

Alexandria Database API

Basic Information

Formula

Li4FeCo3(AsO4)4

Alex-ID

agm010994840

Elements

Sites

Space group

Cm (#8)

Crystal system

monoclinic

Volume

639.87

Å³

Cell a

12.2250

Cell b

12.2250

Cell c

4.9654

α angle

89.93

β angle

89.93

γ angle

59.57

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Li4FeCo3(AsO4)4

8.00 · 14.3%

2.00 · 3.6%

6.00 · 10.7%

8.00 · 14.3%

32.00 · 57.1%

Energy & Stability

Energy above hull

0.0211

eV/atom

Formation energy

-1.8669

eV/atom

Corrected total energy

-375.3857

Raw total energy

-336.2024

Electronic Structure

Indirect band gap

1.8038

Direct band gap

1.8276

DOS at Fermi level

0.0000

Total magnetisation

26.0000

μB

Additional Information

Prototype ID

AB3C4D4E16_14_spg8

Decomposition

LiCoAsO4 LiFeAsO4

Computed at

2024-08-25 00:07:08.065864

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: agm010994840).

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 agm010994840
data_agm010994840
_cell_length_a     12.22502
_cell_length_b     12.22502
_cell_length_c     4.96536
_cell_angle_alpha  89.93363
_cell_angle_beta   89.93363
_cell_angle_gamma  59.57194
_cell_volume       639.86870
_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 0.50036 0.75141 0.50133 1.00000
  Li2 Li 0.75141 0.50036 0.50133 1.00000
  Li3 Li 0.24934 0.00023 0.49914 1.00000
  Li4 Li 0.00023 0.24934 0.49914 1.00000
  Li5 Li 0.49819 0.24920 0.99963 1.00000
  Li6 Li 0.24920 0.49819 0.99963 1.00000
  Li7 Li 0.75099 0.00316 0.99780 1.00000
  Li8 Li 0.00316 0.75099 0.99780 1.00000
  Fe1 Fe 0.76257 0.76257 0.49395 1.00000
  Fe2 Fe 0.51122 0.51122 0.00574 1.00000
  Co1 Co 0.48808 0.98824 0.99232 1.00000
  Co2 Co 0.98824 0.48808 0.99232 1.00000
  Co3 Co 0.73791 0.23959 0.50855 1.00000
  Co4 Co 0.23959 0.73791 0.50855 1.00000
  Co5 Co 0.26266 0.26266 0.48803 1.00000
  Co6 Co 0.01294 0.01294 0.00500 1.00000
  As1 As 0.17133 0.17133 0.93220 1.00000
  As2 As 0.67146 0.67146 0.93559 1.00000
  As3 As 0.41966 0.41966 0.56325 1.00000
  As4 As 0.92395 0.92395 0.56755 1.00000
  As5 As 0.07901 0.57839 0.43386 1.00000
  As6 As 0.57839 0.07901 0.43386 1.00000
  As7 As 0.32838 0.82947 0.06772 1.00000
  As8 As 0.82947 0.32838 0.06772 1.00000
  O1 O 0.09652 0.09652 0.79248 1.00000
  O2 O 0.59837 0.59837 0.78737 1.00000
  O3 O 0.60113 0.81981 0.77904 1.00000
  O4 O 0.09824 0.31841 0.77221 1.00000
  O5 O 0.31841 0.09824 0.77221 1.00000
  O6 O 0.81981 0.60113 0.77904 1.00000
  O7 O 0.32714 0.82689 0.72304 1.00000
  O8 O 0.82689 0.32714 0.72304 1.00000
  O9 O 0.57631 0.07730 0.77856 1.00000
  O10 O 0.07730 0.57631 0.77856 1.00000
  O11 O 0.34891 0.56769 0.71998 1.00000
  O12 O 0.56769 0.34891 0.71998 1.00000
  O13 O 0.85073 0.07135 0.72654 1.00000
  O14 O 0.07135 0.85073 0.72654 1.00000
  O15 O 0.84983 0.84983 0.70823 1.00000
  O16 O 0.34587 0.34587 0.71000 1.00000
  O17 O 0.15252 0.65417 0.29377 1.00000
  O18 O 0.65417 0.15252 0.29377 1.00000
  O19 O 0.43087 0.15124 0.27349 1.00000
  O20 O 0.93156 0.64918 0.27639 1.00000
  O21 O 0.64918 0.93156 0.27639 1.00000
  O22 O 0.15124 0.43087 0.27349 1.00000
  O23 O 0.92514 0.92514 0.22234 1.00000
  O24 O 0.41977 0.41977 0.22059 1.00000
  O25 O 0.17364 0.17364 0.27594 1.00000
  O26 O 0.67122 0.67122 0.27844 1.00000
  O27 O 0.68140 0.39783 0.22357 1.00000
  O28 O 0.18205 0.90415 0.23134 1.00000
  O29 O 0.39783 0.68140 0.22357 1.00000
  O30 O 0.90415 0.18205 0.23134 1.00000
  O31 O 0.40561 0.90168 0.20661 1.00000
  O32 O 0.90168 0.40561 0.20661 1.00000

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