BaMn2(P2O7)2

Alexandria ALEX

Alex-ID: agm020020409 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

BaMn2(P2O7)2

Alex-ID

agm020020409

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

278.11

Å³

Cell a

4.8151

Cell b

7.3751

Cell c

8.1839

α angle

90.69

β angle

93.42

γ angle

106.44

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

0.0036

eV/atom

Formation energy

-2.6867

eV/atom

Corrected total energy

-167.7368

Raw total energy

-154.5430

Electronic Structure

Indirect band gap

1.3539

Direct band gap

1.3939

DOS at Fermi level

-0.0002

Total magnetisation

7.9804

μB

Additional Information

Prototype ID

AB2C4D14_12_spg2

Decomposition

BaMn2(P2O7)2

Computed at

2024-12-05 16:30:34

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: agm020020409).

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 agm020020409
data_agm020020409
_cell_length_a     4.81506
_cell_length_b     7.37510
_cell_length_c     8.18392
_cell_angle_alpha  90.69323
_cell_angle_beta   93.42324
_cell_angle_gamma  106.44480
_cell_volume       278.11013
_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 0.00000 1.00000
  Mn1 Mn 0.50000 0.50000 0.00000 1.00000
  Mn2 Mn 0.00000 0.00000 0.50000 1.00000
  P1 P 0.97951 0.39170 0.24102 1.00000
  P2 P 0.02049 0.60830 0.75898 1.00000
  P3 P 0.37909 0.77612 0.30531 1.00000
  P4 P 0.62091 0.22388 0.69469 1.00000
  O1 O 0.08228 0.79028 0.66849 1.00000
  O2 O 0.91772 0.20972 0.33151 1.00000
  O3 O 0.29707 0.55008 0.80234 1.00000
  O4 O 0.70293 0.44992 0.19766 1.00000
  O5 O 0.13387 0.36752 0.08320 1.00000
  O6 O 0.86613 0.63248 0.91680 1.00000
  O7 O 0.20083 0.56163 0.34881 1.00000
  O8 O 0.52932 0.22191 0.87184 1.00000
  O9 O 0.47068 0.77809 0.12816 1.00000
  O10 O 0.83483 0.10172 0.68742 1.00000
  O11 O 0.16517 0.89828 0.31258 1.00000
  O12 O 0.37756 0.17399 0.56092 1.00000
  O13 O 0.62244 0.82601 0.43908 1.00000
  O14 O 0.79917 0.43837 0.65119 1.00000

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