Na5Cr2As2(CO7)2

Alexandria ALEX

Alex-ID: agm010128028 · Space group: Pm (#6)

Alexandria Database API

Basic Information

Formula

Na5Cr2As2(CO7)2

Alex-ID

agm010128028

Elements

Sites

Space group

Pm (#6)

Crystal system

monoclinic

Volume

335.52

Å³

Cell a

5.3281

Cell b

6.8018

Cell c

9.2623

α angle

90.00

β angle

91.73

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Na5Cr2As2(CO7)2

5.00 · 20.0%

2.00 · 8.0%

14.00 · 56.0%

Energy & Stability

Energy above hull

0.0238

eV/atom

Formation energy

-2.0498

eV/atom

Corrected total energy

-174.2494

Raw total energy

-160.3913

Electronic Structure

Indirect band gap

0.6163

Direct band gap

0.7826

DOS at Fermi level

-0.0594

Total magnetisation

7.0000

μB

Additional Information

Prototype ID

A2B2C2D5E14_5_spg6

Decomposition

Na2CrAsCO7 Na2CO3 NaAsO2 Na3AsO4 Cr2O3

Computed at

2025-01-22 08:29:20

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: agm010128028).

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 agm010128028
data_agm010128028
_cell_length_a     5.32811
_cell_length_b     6.80185
_cell_length_c     9.26230
_cell_angle_alpha  90.00000
_cell_angle_beta   91.73332
_cell_angle_gamma  90.00000
_cell_volume       335.52136
_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 0.76031 0.25355 0.23824 1.00000
  Na2 Na 0.76031 0.74645 0.23824 1.00000
  Na3 Na 0.24583 0.75138 0.75564 1.00000
  Na4 Na 0.24583 0.24862 0.75564 1.00000
  Na5 Na 0.79858 0.00000 0.92222 1.00000
  Cr1 Cr 0.22756 0.00000 0.35604 1.00000
  Cr2 Cr 0.78417 0.50000 0.66199 1.00000
  As1 As 0.28582 0.50000 0.42676 1.00000
  As2 As 0.69015 0.00000 0.58092 1.00000
  C1 C 0.29117 0.00000 0.05589 1.00000
  C2 C 0.72340 0.50000 0.92594 1.00000
  O1 O 0.09447 0.00000 0.13770 1.00000
  O2 O 0.69561 0.50000 0.05978 1.00000
  O3 O 0.51534 0.00000 0.11293 1.00000
  O4 O 0.20945 0.29890 0.32574 1.00000
  O5 O 0.20945 0.70110 0.32574 1.00000
  O6 O 0.80167 0.00000 0.41156 1.00000
  O7 O 0.60853 0.50000 0.46590 1.00000
  O8 O 0.36498 0.00000 0.57224 1.00000
  O9 O 0.13802 0.50000 0.59114 1.00000
  O10 O 0.78840 0.19766 0.68841 1.00000
  O11 O 0.78840 0.80234 0.68841 1.00000
  O12 O 0.53458 0.50000 0.82853 1.00000
  O13 O 0.25466 0.00000 0.91672 1.00000
  O14 O 0.94424 0.50000 0.86442 1.00000

Get direct link