BaMn2(As2O7)2

Alexandria ALEX

Alex-ID: agm020058366 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

BaMn2(As2O7)2

Alex-ID

agm020058366

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

324.98

Å³

Cell a

6.3001

Cell b

6.3756

Cell c

8.6122

α angle

96.31

β angle

101.52

γ angle

103.58

Composition

Element Composition (atomic fraction)

Composition Info

Formula

BaMn2(As2O7)2

1.00 · 4.8%

2.00 · 9.5%

4.00 · 19.0%

14.00 · 66.7%

Energy & Stability

Energy above hull

0.0209

eV/atom

Formation energy

-1.9693

eV/atom

Corrected total energy

-149.6292

Raw total energy

-136.4355

Electronic Structure

Indirect band gap

1.1841

Direct band gap

1.2958

DOS at Fermi level

-0.0054

Total magnetisation

8.0000

μB

Additional Information

Prototype ID

AB2C4D14_11_spg2

Decomposition

MnO2 Ba(AsO3)2 Mn(AsO3)2

Computed at

2025-04-01 02:27:31

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: agm020058366).

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 | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm020058366
data_agm020058366
_cell_length_a     6.30009
_cell_length_b     6.37557
_cell_length_c     8.61219
_cell_angle_alpha  96.30564
_cell_angle_beta   101.51819
_cell_angle_gamma  103.58369
_cell_volume       324.98376
_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 0.62044 0.30458 0.77435 1.00000
  Mn2 Mn 0.37956 0.69542 0.22565 1.00000
  As1 As 0.82951 0.52971 0.19710 1.00000
  As2 As 0.17049 0.47029 0.80290 1.00000
  As3 As 0.52048 0.75511 0.65811 1.00000
  As4 As 0.47952 0.24489 0.34189 1.00000
  O1 O 0.91155 0.28832 0.73197 1.00000
  O2 O 0.08845 0.71168 0.26803 1.00000
  O3 O 0.69003 0.62186 0.77325 1.00000
  O4 O 0.30997 0.37814 0.22675 1.00000
  O5 O 0.66147 0.70428 0.15738 1.00000
  O6 O 0.33853 0.29572 0.84262 1.00000
  O7 O 0.57606 0.99192 0.79315 1.00000
  O8 O 0.42394 0.00808 0.20685 1.00000
  O9 O 0.56043 0.77090 0.47377 1.00000
  O10 O 0.43957 0.22910 0.52623 1.00000
  O11 O 0.23340 0.60755 0.64055 1.00000
  O12 O 0.76660 0.39245 0.35945 1.00000
  O13 O 0.19676 0.66308 0.96152 1.00000
  O14 O 0.80324 0.33692 0.03848 1.00000

Get direct link