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BaMnFe(AsO4)2

Alexandria ALEX

Alex-ID: agm010919459 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
BaMnFe(AsO4)2
Alex-ID
agm010919459
Elements
5
Sites
26
Space group
P-1 (#2)
Crystal system
triclinic
Volume
390.32
ų
Cell a
5.3335
Å
Cell b
8.1350
Å
Cell c
10.6611
Å
α angle
69.97
°
β angle
72.83
°
γ angle
101.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaMnFe(AsO4)2
Ba
2.00 · 7.7%
Mn
2.00 · 7.7%
Fe
2.00 · 7.7%
As
4.00 · 15.4%
O
16.00 · 61.5%

Energy & Stability

Energy above hull
0.1681
eV/atom
Formation energy
-1.9958
eV/atom
Corrected total energy
-188.9307
eV
Raw total energy
-168.8663
eV

Electronic Structure

Indirect band gap
0.2795
eV
Direct band gap
0.2808
eV
DOS at Fermi level
1.6151
Total magnetisation
17.9950
μB

Additional Information

Prototype ID

ABCD2E8_111_spg2

Decomposition

BaMn2(AsO4)2 Ba2Mn(AsO4)2 BaFe3(AsO4)3 Mn(FeO2)2 As2O3

Computed at

2024-10-30 12:13:34.312635

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: agm010919459).

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 agm010919459
data_agm010919459
_cell_length_a     5.33353
_cell_length_b     8.13498
_cell_length_c     10.66105
_cell_angle_alpha  69.97373
_cell_angle_beta   72.83183
_cell_angle_gamma  101.83703
_cell_volume       390.32497
_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 0.17136 0.77103 0.99958 1.00000
  Ba2 Ba 0.82864 0.22897 0.00042 1.00000
  Mn1 Mn 0.98514 0.13588 0.61099 1.00000
  Mn2 Mn 0.01486 0.86412 0.38901 1.00000
  Fe1 Fe 0.20900 0.63367 0.64002 1.00000
  Fe2 Fe 0.79100 0.36633 0.35998 1.00000
  As1 As 0.31286 0.28084 0.27588 1.00000
  As2 As 0.68714 0.71916 0.72412 1.00000
  As3 As 0.51585 0.66909 0.28194 1.00000
  As4 As 0.48415 0.33091 0.71806 1.00000
  O1 O 0.79189 0.52024 0.78892 1.00000
  O2 O 0.69372 0.40453 0.17572 1.00000
  O3 O 0.69792 0.88444 0.79474 1.00000
  O4 O 0.17278 0.34477 0.68531 1.00000
  O5 O 0.30628 0.59547 0.82428 1.00000
  O6 O 0.37988 0.25435 0.43524 1.00000
  O7 O 0.62012 0.74565 0.56476 1.00000
  O8 O 0.35912 0.13892 0.88333 1.00000
  O9 O 0.30208 0.11556 0.20526 1.00000
  O10 O 0.64088 0.86108 0.11667 1.00000
  O11 O 0.20811 0.47976 0.21108 1.00000
  O12 O 0.93398 0.15510 0.40053 1.00000
  O13 O 0.06602 0.84490 0.59947 1.00000
  O14 O 0.28463 0.70521 0.42077 1.00000
  O15 O 0.82722 0.65523 0.31469 1.00000
  O16 O 0.71537 0.29479 0.57923 1.00000
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