Ba2LiMn2(P2O7)2

Alexandria ALEX

Alex-ID: agm005244146 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

Ba2LiMn2(P2O7)2

Alex-ID

agm005244146

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

316.98

Å³

Cell a

5.6766

Cell b

7.9311

Cell c

7.4814

α angle

100.46

β angle

88.93

γ angle

106.75

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Ba2LiMn2(P2O7)2

2.00 · 8.7%

1.00 · 4.3%

2.00 · 8.7%

4.00 · 17.4%

14.00 · 60.9%

Energy & Stability

Energy above hull

0.1261

eV/atom

Formation energy

-2.7611

eV/atom

Corrected total energy

-178.6576

Raw total energy

-165.4638

Electronic Structure

Indirect band gap

0.4291

Direct band gap

0.8259

DOS at Fermi level

0.4495

Total magnetisation

8.9985

μB

Additional Information

Prototype ID

AB2C2D4E14_31_spg1

Decomposition

BaMnP2O7 LiMnPO4 Ba2P2O7 MnP

Computed at

2024-10-15 21:59:57

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: agm005244146).

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 agm005244146
data_agm005244146
_cell_length_a     5.67661
_cell_length_b     7.93113
_cell_length_c     7.48135
_cell_angle_alpha  100.45561
_cell_angle_beta   88.92552
_cell_angle_gamma  106.74690
_cell_volume       316.98236
_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
  Ba1 Ba 0.16396 0.77401 0.93602 1.00000
  Ba2 Ba 0.81501 0.23173 0.07860 1.00000
  Li1 Li 0.58111 0.51818 0.58110 1.00000
  Mn1 Mn 0.11878 0.68305 0.41581 1.00000
  Mn2 Mn 0.86747 0.29652 0.58589 1.00000
  P1 P 0.64132 0.73146 0.19789 1.00000
  P2 P 0.33352 0.26589 0.80421 1.00000
  P3 P 0.68541 0.85794 0.59584 1.00000
  P4 P 0.28956 0.14050 0.40705 1.00000
  O1 O 0.55126 0.26952 0.39825 1.00000
  O2 O 0.42486 0.72979 0.61424 1.00000
  O3 O 0.73474 0.04429 0.70833 1.00000
  O4 O 0.24825 0.95321 0.29773 1.00000
  O5 O 0.09145 0.22941 0.37281 1.00000
  O6 O 0.87276 0.75627 0.62499 1.00000
  O7 O 0.70490 0.88301 0.38594 1.00000
  O8 O 0.26425 0.11354 0.61920 1.00000
  O9 O 0.14496 0.37452 0.81180 1.00000
  O10 O 0.82502 0.61959 0.19711 1.00000
  O11 O 0.59798 0.38470 0.78468 1.00000
  O12 O 0.37085 0.62214 0.20258 1.00000
  O13 O 0.30681 0.15839 0.95705 1.00000
  O14 O 0.69079 0.84449 0.04786 1.00000

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