Na5Cr2As2(CO7)2

Alexandria ALEX

Alex-ID: agm010128142 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

Na5Cr2As2(CO7)2

Alex-ID

agm010128142

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

669.56

Å³

Cell a

6.7415

Cell b

9.1628

Cell c

10.8514

α angle

91.96

β angle

89.96

γ angle

91.85

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Na5Cr2As2(CO7)2

10.00 · 20.0%

4.00 · 8.0%

28.00 · 56.0%

Energy & Stability

Energy above hull

0.0353

eV/atom

Formation energy

-2.0384

eV/atom

Corrected total energy

-347.9272

Raw total energy

-320.2111

Electronic Structure

Indirect band gap

0.2098

Direct band gap

0.3041

DOS at Fermi level

5.0503

Total magnetisation

14.0000

μB

Additional Information

Prototype ID

A2B2C2D5E14_27_spg2

Decomposition

Na2CrAsCO7 Na2CO3 NaAsO2 Na3AsO4 Cr2O3

Computed at

2025-03-08 08:22:03

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: agm010128142).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm010128142
data_agm010128142
_cell_length_a     6.74148
_cell_length_b     9.16283
_cell_length_c     10.85145
_cell_angle_alpha  91.96378
_cell_angle_beta   89.95749
_cell_angle_gamma  91.84560
_cell_volume       669.56386
_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 0.70873 0.92253 0.11641 1.00000
  Na2 Na 0.72413 0.89996 0.66177 1.00000
  Na3 Na 0.98918 0.73347 0.89191 1.00000
  Na4 Na 0.00233 0.75329 0.36068 1.00000
  Na5 Na 0.51562 0.74289 0.37632 1.00000
  Na6 Na 0.01075 0.26645 0.10795 1.00000
  Na7 Na 0.48435 0.25718 0.62369 1.00000
  Na8 Na 0.99762 0.24670 0.63944 1.00000
  Na9 Na 0.29197 0.07732 0.88367 1.00000
  Na10 Na 0.27582 0.10008 0.33822 1.00000
  Cr1 Cr 0.25818 0.66352 0.13233 1.00000
  Cr2 Cr 0.24803 0.66469 0.64232 1.00000
  Cr3 Cr 0.74170 0.33651 0.86774 1.00000
  Cr4 Cr 0.75198 0.33533 0.35764 1.00000
  As1 As 0.75283 0.57461 0.11356 1.00000
  As2 As 0.75561 0.57299 0.59350 1.00000
  As3 As 0.24707 0.42541 0.88645 1.00000
  As4 As 0.24439 0.42703 0.40642 1.00000
  C1 C 0.24369 0.95398 0.11340 1.00000
  C2 C 0.25041 0.93321 0.59627 1.00000
  C3 C 0.75631 0.04593 0.88663 1.00000
  C4 C 0.74963 0.06683 0.40376 1.00000
  O1 O 0.76381 0.90627 0.87940 1.00000
  O2 O 0.75445 0.93150 0.42678 1.00000
  O3 O 0.26550 0.88037 0.21614 1.00000
  O4 O 0.26475 0.88425 0.70799 1.00000
  O5 O 0.23652 0.88099 0.00932 1.00000
  O6 O 0.24384 0.83010 0.50890 1.00000
  O7 O 0.95208 0.69226 0.14737 1.00000
  O8 O 0.56146 0.68442 0.15776 1.00000
  O9 O 0.94562 0.69231 0.64557 1.00000
  O10 O 0.54779 0.67964 0.60853 1.00000
  O11 O 0.24339 0.58890 0.81124 1.00000
  O12 O 0.25465 0.58658 0.33397 1.00000
  O13 O 0.75991 0.53669 0.95804 1.00000
  O14 O 0.78265 0.54177 0.43417 1.00000
  O15 O 0.24003 0.46343 0.04196 1.00000
  O16 O 0.21733 0.45826 0.56575 1.00000
  O17 O 0.75654 0.41107 0.18870 1.00000
  O18 O 0.74535 0.41346 0.66596 1.00000
  O19 O 0.43844 0.31561 0.84227 1.00000
  O20 O 0.04781 0.30778 0.85272 1.00000
  O21 O 0.45220 0.32038 0.39141 1.00000
  O22 O 0.05439 0.30773 0.35432 1.00000
  O23 O 0.76358 0.11879 0.99077 1.00000
  O24 O 0.75619 0.16996 0.49110 1.00000
  O25 O 0.73432 0.11963 0.78396 1.00000
  O26 O 0.73530 0.11575 0.29203 1.00000
  O27 O 0.23622 0.09364 0.12051 1.00000
  O28 O 0.24558 0.06855 0.57328 1.00000

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