BaMn2(P2O7)2

Alexandria ALEX

Alex-ID: agm020071257 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

BaMn2(P2O7)2

Alex-ID

agm020071257

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

286.05

Å³

Cell a

4.8837

Cell b

6.6819

Cell c

9.4829

α angle

76.99

β angle

75.86

γ angle

75.50

Composition

Element Composition (atomic fraction)

Composition Info

Formula

BaMn2(P2O7)2

1.00 · 4.8%

2.00 · 9.5%

4.00 · 19.0%

14.00 · 66.7%

Energy & Stability

Energy above hull

0.0114

eV/atom

Formation energy

-2.6789

eV/atom

Corrected total energy

-167.5724

Raw total energy

-154.3786

Electronic Structure

Indirect band gap

1.6110

Direct band gap

1.6261

DOS at Fermi level

0.0000

Total magnetisation

7.9829

μB

Additional Information

Prototype ID

AB2C4D14_39_spg1

Decomposition

BaMn2(P2O7)2

Computed at

2024-12-31 17:03:26

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: agm020071257).

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 agm020071257
data_agm020071257
_cell_length_a     4.88369
_cell_length_b     6.68195
_cell_length_c     9.48294
_cell_angle_alpha  76.99105
_cell_angle_beta   75.85678
_cell_angle_gamma  75.49639
_cell_volume       286.04759
_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 0.00000 0.00000 0.50000 1.00000
  Mn1 Mn 0.10817 0.26790 0.09848 1.00000
  Mn2 Mn 0.89183 0.73210 0.90152 1.00000
  P1 P 0.27598 0.74335 0.13433 1.00000
  P2 P 0.52641 0.66143 0.68060 1.00000
  P3 P 0.47359 0.33857 0.31940 1.00000
  P4 P 0.72402 0.25665 0.86567 1.00000
  O1 O 0.07202 0.93981 0.17942 1.00000
  O2 O 0.16135 0.63045 0.04054 1.00000
  O3 O 0.19926 0.66513 0.73298 1.00000
  O4 O 0.37166 0.21204 0.23143 1.00000
  O5 O 0.40660 0.25380 0.48234 1.00000
  O6 O 0.41744 0.22399 0.93366 1.00000
  O7 O 0.70173 0.42031 0.71125 1.00000
  O8 O 0.29827 0.57969 0.28875 1.00000
  O9 O 0.58256 0.77601 0.06634 1.00000
  O10 O 0.59340 0.74620 0.51766 1.00000
  O11 O 0.62834 0.78796 0.76857 1.00000
  O12 O 0.80074 0.33487 0.26702 1.00000
  O13 O 0.83865 0.36955 0.95946 1.00000
  O14 O 0.92798 0.06019 0.82058 1.00000

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