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Na3MnCrAs2(HO5)2

Alexandria ALEX

Alex-ID: agm006327331 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
Na3MnCrAs2(HO5)2
Alex-ID
agm006327331
Elements
6
Sites
19
Space group
P1 (#1)
Crystal system
triclinic
Volume
234.05
ų
Cell a
5.5892
Å
Cell b
6.0470
Å
Cell c
7.8702
Å
α angle
106.69
°
β angle
108.13
°
γ angle
98.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na3MnCrAs2(HO5)2
Na
3.00 · 15.8%
Mn
1.00 · 5.3%
Cr
1.00 · 5.3%
As
2.00 · 10.5%
H
2.00 · 10.5%
O
10.00 · 52.6%

Energy & Stability

Energy above hull
0.0450
eV/atom
Formation energy
-1.9289
eV/atom
Corrected total energy
-124.7595
eV
Raw total energy
-114.0428
eV

Electronic Structure

Indirect band gap
2.0924
eV
Direct band gap
2.2331
eV
DOS at Fermi level
0.0000
Total magnetisation
8.0000
μB

Additional Information

Prototype ID

ABC2D2E3F10_1_spg1

Decomposition

Na3CrAs2H2O9 CrHO2 NaMnAsO4 Na3AsO4 H2O

Computed at

2024-05-11 11:43:32.609961

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: agm006327331).

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 agm006327331
data_agm006327331
_cell_length_a     5.58918
_cell_length_b     6.04696
_cell_length_c     7.87015
_cell_angle_alpha  106.68716
_cell_angle_beta   108.12851
_cell_angle_gamma  98.27797
_cell_volume       234.05429
_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
  Na1 Na 0.48848 0.26524 0.85301 1.00000
  Na2 Na 0.81533 0.42954 0.67760 1.00000
  Na3 Na 0.23782 0.59785 0.21449 1.00000
  Mn1 Mn 0.96714 0.94884 0.48488 1.00000
  Cr1 Cr 0.00344 0.99356 0.00589 1.00000
  As1 As 0.65740 0.29574 0.25212 1.00000
  As2 As 0.35326 0.68766 0.76580 1.00000
  H1 H 0.29552 0.02836 0.32541 1.00000
  H2 H 0.69588 0.96869 0.69111 1.00000
  O1 O 0.88206 0.05613 0.75189 1.00000
  O2 O 0.65452 0.10579 0.37701 1.00000
  O3 O 0.24128 0.39238 0.62547 1.00000
  O4 O 0.34185 0.24782 0.09078 1.00000
  O5 O 0.84464 0.26617 0.11175 1.00000
  O6 O 0.17659 0.73320 0.91424 1.00000
  O7 O 0.67655 0.71792 0.90155 1.00000
  O8 O 0.73440 0.58518 0.40434 1.00000
  O9 O 0.33546 0.87869 0.63903 1.00000
  O10 O 0.10858 0.94413 0.26049 1.00000
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