Ba2MgFe2B2(P2O9)2

Alexandria ALEX

Alex-ID: agm005252113 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

Ba2MgFe2B2(P2O9)2

Alex-ID

agm005252113

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

362.04

Å³

Cell a

5.3899

Cell b

8.3211

Cell c

8.1881

α angle

89.47

β angle

80.74

γ angle

87.28

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Ba2MgFe2B2(P2O9)2

2.00 · 6.9%

1.00 · 3.4%

2.00 · 6.9%

4.00 · 13.8%

18.00 · 62.1%

Energy & Stability

Energy above hull

0.0771

eV/atom

Formation energy

-2.8158

eV/atom

Corrected total energy

-228.2663

Raw total energy

-210.1591

Electronic Structure

Indirect band gap

3.6571

Direct band gap

3.7696

DOS at Fermi level

0.0000

Total magnetisation

4.0004

μB

Additional Information

Prototype ID

AB2C2D2E4F18_1_spg1

Decomposition

Fe3(PO4)2 BaBPO5 Mg3(PO4)2

Computed at

2024-10-20 15:46:53

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: agm005252113).

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 agm005252113
data_agm005252113
_cell_length_a     5.38994
_cell_length_b     8.32105
_cell_length_c     8.18811
_cell_angle_alpha  89.46903
_cell_angle_beta   80.73575
_cell_angle_gamma  87.28042
_cell_volume       362.03792
_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 0.26073 0.69711 0.89496 1.00000
  Ba2 Ba 0.70213 0.31944 0.13880 1.00000
  Mg1 Mg 0.24693 0.21844 0.81627 1.00000
  Fe1 Fe 0.71884 0.80162 0.21503 1.00000
  Fe2 Fe 0.48266 0.01145 0.51593 1.00000
  B1 B 0.86485 0.74835 0.56093 1.00000
  B2 B 0.09804 0.26707 0.47167 1.00000
  P1 P 0.77987 0.44053 0.71862 1.00000
  P2 P 0.18194 0.57325 0.31263 1.00000
  P3 P 0.76371 0.95593 0.82469 1.00000
  P4 P 0.20552 0.06636 0.20454 1.00000
  O1 O 0.53176 0.38846 0.82068 1.00000
  O2 O 0.42771 0.62433 0.20741 1.00000
  O3 O 0.96794 0.57866 0.20766 1.00000
  O4 O 0.99352 0.43147 0.82410 1.00000
  O5 O 0.85153 0.34083 0.55581 1.00000
  O6 O 0.10905 0.67577 0.47386 1.00000
  O7 O 0.71987 0.61936 0.66758 1.00000
  O8 O 0.24518 0.39646 0.36737 1.00000
  O9 O 0.89649 0.09867 0.87666 1.00000
  O10 O 0.08567 0.91817 0.15194 1.00000
  O11 O 0.51222 0.00401 0.75915 1.00000
  O12 O 0.45778 0.02668 0.27275 1.00000
  O13 O 0.70154 0.82991 0.96467 1.00000
  O14 O 0.26102 0.19207 0.06435 1.00000
  O15 O 0.94931 0.86332 0.68175 1.00000
  O16 O 0.01402 0.15381 0.34829 1.00000
  O17 O 0.70756 0.82375 0.45969 1.00000
  O18 O 0.25010 0.19250 0.57536 1.00000

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