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BaNaMn2As3(HO6)2

Alexandria ALEX

Alex-ID: agm006274459 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
BaNaMn2As3(HO6)2
Alex-ID
agm006274459
Elements
6
Sites
42
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
575.90
ų
Cell a
9.4825
Å
Cell b
9.4825
Å
Cell c
7.1292
Å
α angle
71.79
°
β angle
71.79
°
γ angle
89.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaNaMn2As3(HO6)2
Ba
2.00 · 4.8%
Na
2.00 · 4.8%
Mn
4.00 · 9.5%
As
6.00 · 14.3%
H
4.00 · 9.5%
O
24.00 · 57.1%

Energy & Stability

Energy above hull
0.0155
eV/atom
Formation energy
-2.0258
eV/atom
Corrected total energy
-288.0978
eV
Raw total energy
-264.5195
eV

Electronic Structure

Indirect band gap
2.1678
eV
Direct band gap
2.3017
eV
DOS at Fermi level
0.0000
Total magnetisation
20.0000
μB

Additional Information

Prototype ID

ABC2D2E3F12_0_spg15

Decomposition

NaMn3As3(HO6)2 BaAsHO4 NaMnAsO4

Computed at

2024-10-13 01:17:25.914348

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: agm006274459).

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 agm006274459
data_agm006274459
_cell_length_a     9.48247
_cell_length_b     9.48247
_cell_length_c     7.12925
_cell_angle_alpha  71.79241
_cell_angle_beta   71.79241
_cell_angle_gamma  89.26121
_cell_volume       575.90034
_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 0.28992 0.71008 0.75000 1.00000
  Ba2 Ba 0.71008 0.28992 0.25000 1.00000
  Na1 Na 0.95303 0.04697 0.75000 1.00000
  Na2 Na 0.04697 0.95303 0.25000 1.00000
  Mn1 Mn 0.94160 0.61468 0.64071 1.00000
  Mn2 Mn 0.38532 0.05840 0.85929 1.00000
  Mn3 Mn 0.05840 0.38532 0.35929 1.00000
  Mn4 Mn 0.61468 0.94160 0.14071 1.00000
  As1 As 0.70523 0.29477 0.75000 1.00000
  As2 As 0.29477 0.70523 0.25000 1.00000
  As3 As 0.12569 0.31662 0.87359 1.00000
  As4 As 0.68338 0.87431 0.62641 1.00000
  As5 As 0.87431 0.68338 0.12641 1.00000
  As6 As 0.31662 0.12569 0.37359 1.00000
  H1 H 0.64035 0.60471 0.72907 1.00000
  H2 H 0.39529 0.35965 0.77093 1.00000
  H3 H 0.35965 0.39529 0.27093 1.00000
  H4 H 0.60471 0.64035 0.22907 1.00000
  O1 O 0.16120 0.72987 0.46235 1.00000
  O2 O 0.27013 0.83880 0.03765 1.00000
  O3 O 0.83880 0.27013 0.53765 1.00000
  O4 O 0.72987 0.16120 0.96235 1.00000
  O5 O 0.72857 0.46495 0.78649 1.00000
  O6 O 0.53505 0.27143 0.71351 1.00000
  O7 O 0.27143 0.53505 0.21351 1.00000
  O8 O 0.46495 0.72857 0.28649 1.00000
  O9 O 0.98558 0.65685 0.90304 1.00000
  O10 O 0.34315 0.01442 0.59696 1.00000
  O11 O 0.01442 0.34315 0.09696 1.00000
  O12 O 0.65685 0.98558 0.40304 1.00000
  O13 O 0.58470 0.69774 0.68923 1.00000
  O14 O 0.30226 0.41530 0.81077 1.00000
  O15 O 0.41530 0.30226 0.31077 1.00000
  O16 O 0.69774 0.58470 0.18923 1.00000
  O17 O 0.05722 0.39977 0.67282 1.00000
  O18 O 0.60023 0.94278 0.82718 1.00000
  O19 O 0.94278 0.60023 0.32718 1.00000
  O20 O 0.39977 0.05722 0.17282 1.00000
  O21 O 0.86594 0.84514 0.59489 1.00000
  O22 O 0.15486 0.13406 0.90511 1.00000
  O23 O 0.13406 0.15486 0.40511 1.00000
  O24 O 0.84514 0.86594 0.09489 1.00000
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