Li4Mn3Cu(PO4)4

Alexandria ALEX

Alex-ID: agm005257557 · Space group: Pm (#6)

Alexandria Database API

Basic Information

Formula

Li4Mn3Cu(PO4)4

Alex-ID

agm005257557

Elements

Sites

Space group

Pm (#6)

Crystal system

monoclinic

Volume

308.53

Å³

Cell a

6.1754

Cell b

4.7894

Cell c

10.4342

α angle

88.72

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Li4Mn3Cu(PO4)4

4.00 · 14.3%

3.00 · 10.7%

1.00 · 3.6%

4.00 · 14.3%

16.00 · 57.1%

Energy & Stability

Energy above hull

0.0175

eV/atom

Formation energy

-2.5139

eV/atom

Corrected total energy

-210.6833

Raw total energy

-194.4041

Electronic Structure

Indirect band gap

0.0358

Direct band gap

0.0460

DOS at Fermi level

2.3954

Total magnetisation

15.9157

μB

Additional Information

Prototype ID

AB3C4D4E16_0_spg6

Decomposition

Li2CuP2O7 LiMnPO4 CuO

Computed at

2023-05-11 10:28:12.220927

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: agm005257557).

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 agm005257557
data_agm005257557
_cell_length_a     6.17537
_cell_length_b     4.78941
_cell_length_c     10.43424
_cell_angle_alpha  88.71799
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       308.52924
_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 0.25130 0.99234 0.00762 1.00000
  Li2 Li 0.74870 0.99234 0.00762 1.00000
  Li3 Li 0.74693 0.50619 0.49492 1.00000
  Li4 Li 0.25307 0.50619 0.49492 1.00000
  Mn1 Mn 0.00000 0.47662 0.78036 1.00000
  Mn2 Mn 0.50000 0.52542 0.21646 1.00000
  Mn3 Mn 0.50000 0.96976 0.71898 1.00000
  Cu1 Cu 0.00000 0.06430 0.28852 1.00000
  P1 P 0.50000 0.08259 0.40673 1.00000
  P2 P 0.50000 0.40202 0.90706 1.00000
  P3 P 0.00000 0.58837 0.10128 1.00000
  P4 P 0.00000 0.92307 0.58608 1.00000
  O1 O 0.50000 0.20968 0.54261 1.00000
  O2 O 0.30043 0.21705 0.33464 1.00000
  O3 O 0.69957 0.21705 0.33464 1.00000
  O4 O 0.00000 0.24310 0.59212 1.00000
  O5 O 0.00000 0.26281 0.11287 1.00000
  O6 O 0.29895 0.27300 0.83735 1.00000
  O7 O 0.70105 0.27300 0.83735 1.00000
  O8 O 0.50000 0.27544 0.04547 1.00000
  O9 O 0.00000 0.69555 0.95901 1.00000
  O10 O 0.79654 0.71942 0.16452 1.00000
  O11 O 0.20346 0.71942 0.16452 1.00000
  O12 O 0.50000 0.72318 0.90283 1.00000
  O13 O 0.50000 0.76233 0.40694 1.00000
  O14 O 0.80069 0.78178 0.65475 1.00000
  O15 O 0.19931 0.78178 0.65475 1.00000
  O16 O 0.00000 0.81620 0.44505 1.00000

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