BaMnNi(AsO4)2

Alexandria ALEX

Alex-ID: agm010923636 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

BaMnNi(AsO4)2

Alex-ID

agm010923636

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

393.91

Å³

Cell a

5.5576

Cell b

7.9499

Cell c

10.0955

α angle

71.33

β angle

110.86

γ angle

92.98

Composition

Element Composition (atomic fraction)

Composition Info

Formula

BaMnNi(AsO4)2

2.00 · 7.7%

4.00 · 15.4%

16.00 · 61.5%

Energy & Stability

Energy above hull

0.2076

eV/atom

Formation energy

-1.8309

eV/atom

Corrected total energy

-179.2842

Raw total energy

-160.3578

Electronic Structure

Indirect band gap

0.2741

Direct band gap

0.2761

DOS at Fermi level

1.9383

Total magnetisation

14.0211

μB

Additional Information

Prototype ID

ABCD2E8_7_spg2

Decomposition

BaMn2(AsO4)2 BaNi2(AsO4)2

Computed at

2024-08-24 23:51:16.815655

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: agm010923636).

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 agm010923636
data_agm010923636
_cell_length_a     5.55757
_cell_length_b     7.94993
_cell_length_c     10.09549
_cell_angle_alpha  71.33392
_cell_angle_beta   110.86149
_cell_angle_gamma  92.97899
_cell_volume       393.90751
_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 0.14460 0.77442 0.94252 1.00000
  Ba2 Ba 0.85540 0.22558 0.05748 1.00000
  Mn1 Mn 0.90174 0.67715 0.52244 1.00000
  Mn2 Mn 0.09826 0.32285 0.47756 1.00000
  Ni1 Ni 0.67961 0.17146 0.67560 1.00000
  Ni2 Ni 0.32039 0.82854 0.32440 1.00000
  As1 As 0.46221 0.27377 0.28477 1.00000
  As2 As 0.53779 0.72623 0.71523 1.00000
  As3 As 0.81682 0.68159 0.20509 1.00000
  As4 As 0.18318 0.31841 0.79491 1.00000
  O1 O 0.75926 0.55983 0.84943 1.00000
  O2 O 0.77309 0.31817 0.29003 1.00000
  O3 O 0.62739 0.90913 0.77364 1.00000
  O4 O 0.90557 0.39984 0.61717 1.00000
  O5 O 0.22691 0.68183 0.70997 1.00000
  O6 O 0.01222 0.04094 0.54814 1.00000
  O7 O 0.98778 0.95906 0.45186 1.00000
  O8 O 0.01354 0.12550 0.85262 1.00000
  O9 O 0.37261 0.09087 0.22636 1.00000
  O10 O 0.98646 0.87450 0.14738 1.00000
  O11 O 0.24074 0.44017 0.15057 1.00000
  O12 O 0.43530 0.23599 0.45726 1.00000
  O13 O 0.56470 0.76401 0.54274 1.00000
  O14 O 0.62946 0.74328 0.29699 1.00000
  O15 O 0.09443 0.60016 0.38283 1.00000
  O16 O 0.37054 0.25672 0.70301 1.00000

Get direct link