BaMn2(P2O7)2

Alexandria ALEX

Alex-ID: agm020032072 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

BaMn2(P2O7)2

Alex-ID

agm020032072

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

295.47

Å³

Cell a

6.1236

Cell b

6.1857

Cell c

8.3374

α angle

96.96

β angle

100.19

γ angle

105.06

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

0.0000

eV/atom

Formation energy

-2.6903

eV/atom

Corrected total energy

-167.8124

Raw total energy

-154.6186

Electronic Structure

Indirect band gap

1.1702

Direct band gap

1.2310

DOS at Fermi level

-0.0046

Total magnetisation

7.9993

μB

Additional Information

Prototype ID

AB2C4D14_6_spg2

Decomposition

BaMn2(P2O7)2

Computed at

2024-12-22 17:25:28

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: agm020032072).

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 agm020032072
data_agm020032072
_cell_length_a     6.12356
_cell_length_b     6.18569
_cell_length_c     8.33738
_cell_angle_alpha  96.96377
_cell_angle_beta   100.19165
_cell_angle_gamma  105.05673
_cell_volume       295.47134
_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 0.62096 0.31075 0.76552 1.00000
  Mn2 Mn 0.37904 0.68925 0.23448 1.00000
  P1 P 0.82168 0.52756 0.19572 1.00000
  P2 P 0.17832 0.47244 0.80428 1.00000
  P3 P 0.51962 0.75691 0.66485 1.00000
  P4 P 0.48038 0.24309 0.33515 1.00000
  O1 O 0.93058 0.31739 0.73150 1.00000
  O2 O 0.06942 0.68261 0.26850 1.00000
  O3 O 0.68329 0.63719 0.76262 1.00000
  O4 O 0.31671 0.36281 0.23738 1.00000
  O5 O 0.67237 0.69337 0.16652 1.00000
  O6 O 0.32763 0.30663 0.83348 1.00000
  O7 O 0.56955 0.98638 0.78179 1.00000
  O8 O 0.43045 0.01362 0.21821 1.00000
  O9 O 0.54125 0.76795 0.49042 1.00000
  O10 O 0.45875 0.23205 0.50958 1.00000
  O11 O 0.25648 0.60850 0.66030 1.00000
  O12 O 0.74352 0.39150 0.33970 1.00000
  O13 O 0.20530 0.64651 0.95656 1.00000
  O14 O 0.79470 0.35349 0.04344 1.00000

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