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NaMnCrAs2(HO5)2

Alexandria ALEX

Alex-ID: agm006325791 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
NaMnCrAs2(HO5)2
Alex-ID
agm006325791
Elements
6
Sites
17
Space group
P-1 (#2)
Crystal system
triclinic
Volume
198.33
ų
Cell a
5.3530
Å
Cell b
5.7419
Å
Cell c
7.3994
Å
α angle
110.00
°
β angle
107.28
°
γ angle
96.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaMnCrAs2(HO5)2
Na
1.00 · 5.9%
Mn
1.00 · 5.9%
Cr
1.00 · 5.9%
As
2.00 · 11.8%
H
2.00 · 11.8%
O
10.00 · 58.8%

Energy & Stability

Energy above hull
0.0350
eV/atom
Formation energy
-1.7975
eV/atom
Corrected total energy
-116.0301
eV
Raw total energy
-105.3134
eV

Electronic Structure

Indirect band gap
1.1488
eV
Direct band gap
1.2615
eV
DOS at Fermi level
-0.0020
Total magnetisation
5.9995
μB

Additional Information

Prototype ID

ABCD2E2F10_1_spg1

Decomposition

MnAsH2O5 NaCrAs2O7 Na3Cr2(AsO4)3 Na2O9 NaCr3O8

Computed at

2024-05-09 18:47:59.070917

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: agm006325791).

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 agm006325791
data_agm006325791
_cell_length_a     5.35298
_cell_length_b     5.74189
_cell_length_c     7.39936
_cell_angle_alpha  109.99906
_cell_angle_beta   107.27564
_cell_angle_gamma  96.29941
_cell_volume       198.33492
_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 0.00000 0.50000 0.00000 1.00000
  Mn1 Mn 0.00000 0.00000 0.00000 1.00000
  Cr1 Cr 0.50000 0.50000 0.50000 1.00000
  As1 As 0.61511 0.94517 0.26513 1.00000
  As2 As 0.38489 0.05483 0.73487 1.00000
  H1 H 0.00828 0.33235 0.30923 1.00000
  H2 H 0.99172 0.66765 0.69077 1.00000
  O1 O 0.84972 0.67421 0.75391 1.00000
  O2 O 0.72075 0.27211 0.38052 1.00000
  O3 O 0.36846 0.21869 0.58147 1.00000
  O4 O 0.83574 0.84191 0.14126 1.00000
  O5 O 0.30045 0.85168 0.07254 1.00000
  O6 O 0.69955 0.14832 0.92746 1.00000
  O7 O 0.16426 0.15809 0.85874 1.00000
  O8 O 0.63154 0.78131 0.41853 1.00000
  O9 O 0.27925 0.72789 0.61948 1.00000
  O10 O 0.15028 0.32579 0.24609 1.00000
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