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BaMn2As2O7F2

Alexandria ALEX

Alex-ID: agm010704579 · Space group: Pmmn (#59)

Alexandria Database API

Basic Information

Formula
BaMn2As2O7F2
Alex-ID
agm010704579
Elements
5
Sites
28
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
443.48
ų
Cell a
4.9630
Å
Cell b
6.9617
Å
Cell c
12.8356
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaMn2As2O7F2
Ba
2.00 · 7.1%
Mn
4.00 · 14.3%
As
4.00 · 14.3%
O
14.00 · 50.0%
F
4.00 · 14.3%

Energy & Stability

Energy above hull
0.0071
eV/atom
Formation energy
-2.3877
eV/atom
Corrected total energy
-201.0733
eV
Raw total energy
-184.5178
eV

Electronic Structure

Indirect band gap
1.8518
eV
Direct band gap
2.1042
eV
DOS at Fermi level
0.0000
Total magnetisation
20.0000
μB

Additional Information

Prototype ID

AB2C2D2E7_0_spg59

Decomposition

Mn(AsO3)2 Mn3(AsO4)2 BaF2

Computed at

2024-09-23 03:39:27.454693

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: agm010704579).

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

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm010704579
data_agm010704579
_cell_length_a     4.96303
_cell_length_b     6.96168
_cell_length_c     12.83563
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       443.48363
_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 0.95628 0.00000 0.50000 1.00000
  Ba2 Ba 0.04372 0.50000 0.00000 1.00000
  Mn1 Mn 0.50000 0.25000 0.25000 1.00000
  Mn2 Mn 0.50000 0.25000 0.75000 1.00000
  Mn3 Mn 0.50000 0.75000 0.25000 1.00000
  Mn4 Mn 0.50000 0.75000 0.75000 1.00000
  As1 As 0.01333 0.00000 0.12506 1.00000
  As2 As 0.98667 0.50000 0.62506 1.00000
  As3 As 0.98667 0.50000 0.37494 1.00000
  As4 As 0.01333 0.00000 0.87494 1.00000
  O1 O 0.15063 0.50000 0.50000 1.00000
  O2 O 0.84937 0.00000 0.00000 1.00000
  O3 O 0.26654 0.50000 0.70190 1.00000
  O4 O 0.73346 0.00000 0.79810 1.00000
  O5 O 0.73346 0.00000 0.20190 1.00000
  O6 O 0.26654 0.50000 0.29810 1.00000
  O7 O 0.80500 0.70628 0.63201 1.00000
  O8 O 0.19500 0.79372 0.13201 1.00000
  O9 O 0.80500 0.29372 0.36799 1.00000
  O10 O 0.19500 0.79372 0.86799 1.00000
  O11 O 0.19500 0.20628 0.13201 1.00000
  O12 O 0.19500 0.20628 0.86799 1.00000
  O13 O 0.80500 0.29372 0.63201 1.00000
  O14 O 0.80500 0.70628 0.36799 1.00000
  F1 F 0.65476 0.50000 0.14972 1.00000
  F2 F 0.65476 0.50000 0.85028 1.00000
  F3 F 0.34524 0.00000 0.35028 1.00000
  F4 F 0.34524 0.00000 0.64972 1.00000
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