Li3Mn2P4(HO8)2

Alexandria ALEX

Alex-ID: agm006284872 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

Li3Mn2P4(HO8)2

Alex-ID

agm006284872

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

858.14

Å³

Cell a

7.8965

Cell b

8.1185

Cell c

13.6244

α angle

87.99

β angle

79.59

γ angle

87.94

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Li3Mn2P4(HO8)2

9.00 · 11.1%

6.00 · 7.4%

12.00 · 14.8%

6.00 · 7.4%

48.00 · 59.3%

Energy & Stability

Energy above hull

0.0406

eV/atom

Formation energy

-2.3849

eV/atom

Corrected total energy

-587.7704

Raw total energy

-543.9754

Electronic Structure

Indirect band gap

0.4997

Direct band gap

0.5367

DOS at Fermi level

-0.5865

Total magnetisation

20.9042

μB

Additional Information

Prototype ID

A2B2C3D4E16_0_spg1

Decomposition

MnPH2O5 LiMnP2O7 LiO8 Li4P2O7 LiP(HO2)2

Computed at

2024-07-09 22:21:44.641084

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: agm006284872).

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…

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm006284872
data_agm006284872
_cell_length_a     7.89647
_cell_length_b     8.11853
_cell_length_c     13.62442
_cell_angle_alpha  87.99214
_cell_angle_beta   79.58979
_cell_angle_gamma  87.94490
_cell_volume       858.13736
_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 0.97778 0.86954 0.18186 1.00000
  Li2 Li 0.69483 0.13376 0.15179 1.00000
  Li3 Li 0.21108 0.36879 0.14998 1.00000
  Li4 Li 0.87582 0.37020 0.48425 1.00000
  Li5 Li 0.64475 0.86327 0.51681 1.00000
  Li6 Li 0.12295 0.63290 0.51608 1.00000
  Li7 Li 0.78224 0.63671 0.85072 1.00000
  Li8 Li 0.31327 0.86577 0.84642 1.00000
  Li9 Li 0.02073 0.13680 0.81633 1.00000
  Mn1 Mn 0.83217 0.50482 0.16582 1.00000
  Mn2 Mn 0.33565 0.99351 0.16751 1.00000
  Mn3 Mn 0.49856 0.49584 0.49809 1.00000
  Mn4 Mn 0.00769 0.00661 0.50143 1.00000
  Mn5 Mn 0.66546 0.00999 0.83393 1.00000
  Mn6 Mn 0.16481 0.50179 0.83342 1.00000
  P1 P 0.72436 0.85031 0.04576 1.00000
  P2 P 0.21445 0.64647 0.04183 1.00000
  P3 P 0.94751 0.15446 0.28817 1.00000
  P4 P 0.88150 0.64806 0.37616 1.00000
  P5 P 0.46050 0.35971 0.28836 1.00000
  P6 P 0.38275 0.84798 0.37829 1.00000
  P7 P 0.61569 0.15041 0.62056 1.00000
  P8 P 0.54056 0.64103 0.71088 1.00000
  P9 P 0.11531 0.35294 0.62441 1.00000
  P10 P 0.05393 0.85099 0.71311 1.00000
  P11 P 0.78368 0.36084 0.95778 1.00000
  P12 P 0.27830 0.15702 0.95567 1.00000
  H1 H 0.49397 0.50503 0.00251 1.00000
  H2 H 0.64163 0.98609 0.34150 1.00000
  H3 H 0.19093 0.49285 0.32612 1.00000
  H4 H 0.80885 0.50668 0.67320 1.00000
  H5 H 0.35748 0.01621 0.65589 1.00000
  H6 H 0.01691 0.01228 0.99509 1.00000
  O1 O 0.88313 0.94215 0.06347 1.00000
  O2 O 0.79320 0.33211 0.07197 1.00000
  O3 O 0.72348 0.67274 0.09060 1.00000
  O4 O 0.56881 0.95866 0.09603 1.00000
  O5 O 0.37170 0.53850 0.05927 1.00000
  O6 O 0.96057 0.32867 0.23485 1.00000
  O7 O 0.28428 0.16912 0.06804 1.00000
  O8 O 0.87814 0.67355 0.26145 1.00000
  O9 O 0.20807 0.81374 0.08987 1.00000
  O10 O 0.78568 0.06890 0.27237 1.00000
  O11 O 0.06093 0.53769 0.09138 1.00000
  O12 O 0.61284 0.46908 0.24378 1.00000
  O13 O 0.46674 0.19464 0.23746 1.00000
  O14 O 0.95800 0.17653 0.40026 1.00000
  O15 O 0.38176 0.82934 0.26663 1.00000
  O16 O 0.28958 0.45053 0.26958 1.00000
  O17 O 0.87351 0.81428 0.42593 1.00000
  O18 O 0.10233 0.04307 0.23903 1.00000
  O19 O 0.72771 0.53677 0.42397 1.00000
  O20 O 0.55492 0.92322 0.39516 1.00000
  O21 O 0.45768 0.33730 0.40293 1.00000
  O22 O 0.37222 0.67685 0.43465 1.00000
  O23 O 0.95845 0.45845 0.60279 1.00000
  O24 O 0.23126 0.95647 0.42693 1.00000
  O25 O 0.76848 0.04096 0.56895 1.00000
  O26 O 0.04207 0.54761 0.39568 1.00000
  O27 O 0.62467 0.32276 0.56714 1.00000
  O28 O 0.54692 0.66440 0.59542 1.00000
  O29 O 0.45556 0.05783 0.60094 1.00000
  O30 O 0.27121 0.45904 0.57436 1.00000
  O31 O 0.89732 0.96094 0.76107 1.00000
  O32 O 0.11087 0.18093 0.58577 1.00000
  O33 O 0.70880 0.54597 0.73011 1.00000
  O34 O 0.61925 0.16954 0.73181 1.00000
  O35 O 0.04730 0.82924 0.60055 1.00000
  O36 O 0.53846 0.80540 0.76223 1.00000
  O37 O 0.38455 0.53606 0.75378 1.00000
  O38 O 0.93716 0.47157 0.90901 1.00000
  O39 O 0.21416 0.93668 0.73112 1.00000
  O40 O 0.79329 0.19357 0.90914 1.00000
  O41 O 0.11846 0.33449 0.73987 1.00000
  O42 O 0.71449 0.83679 0.93292 1.00000
  O43 O 0.03820 0.67610 0.76545 1.00000
  O44 O 0.62547 0.46640 0.94200 1.00000
  O45 O 0.42819 0.04631 0.90356 1.00000
  O46 O 0.27219 0.33075 0.90870 1.00000
  O47 O 0.20906 0.67333 0.92750 1.00000
  O48 O 0.11484 0.06364 0.93803 1.00000

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