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Na2CrCd2Co(AsO4)4

Alexandria ALEX

Alex-ID: agm010292872 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
Na2CrCd2Co(AsO4)4
Alex-ID
agm010292872
Elements
6
Sites
26
Space group
P1 (#1)
Crystal system
triclinic
Volume
353.55
ų
Cell a
5.2486
Å
Cell b
6.2147
Å
Cell c
10.8408
Å
α angle
89.88
°
β angle
89.97
°
γ angle
88.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2CrCd2Co(AsO4)4
Na
2.00 · 7.7%
Cr
1.00 · 3.8%
Cd
2.00 · 7.7%
Co
1.00 · 3.8%
As
4.00 · 15.4%
O
16.00 · 61.5%

Energy & Stability

Energy above hull
0.0674
eV/atom
Formation energy
-1.7555
eV/atom
Corrected total energy
-164.8045
eV
Raw total energy
-149.6808
eV

Electronic Structure

Indirect band gap
1.0426
eV
Direct band gap
1.0961
eV
DOS at Fermi level
-0.0191
Total magnetisation
6.9212
μB

Additional Information

Prototype ID

ABC2D2E4F16_1_spg1

Decomposition

CrO2 Na3Cr2(AsO4)3 NaCdAsO4 Cd(AsO3)2 Co3O4

Computed at

2024-07-25 00:21:17.869076

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: agm010292872).

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 agm010292872
data_agm010292872
_cell_length_a     5.24859
_cell_length_b     6.21466
_cell_length_c     10.84081
_cell_angle_alpha  89.88141
_cell_angle_beta   89.96614
_cell_angle_gamma  88.92664
_cell_volume       353.54520
_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 0.01978 0.48843 0.99784 1.00000
  Na2 Na 0.48026 0.01387 0.49521 1.00000
  Cr1 Cr 0.49069 0.25974 0.77382 1.00000
  Cd1 Cd 0.98542 0.76638 0.72437 1.00000
  Cd2 Cd 0.51709 0.72947 0.22053 1.00000
  Co1 Co 0.02493 0.24131 0.27509 1.00000
  As1 As 0.92151 0.26662 0.60044 1.00000
  As2 As 0.58485 0.23027 0.09816 1.00000
  As3 As 0.45090 0.76020 0.90123 1.00000
  As4 As 0.04034 0.74141 0.39902 1.00000
  O1 O 0.84305 0.25059 0.44701 1.00000
  O2 O 0.74399 0.06228 0.67296 1.00000
  O3 O 0.75258 0.46339 0.68295 1.00000
  O4 O 0.71872 0.74814 0.40109 1.00000
  O5 O 0.77250 0.75082 0.90262 1.00000
  O6 O 0.74967 0.03101 0.17862 1.00000
  O7 O 0.75887 0.43327 0.17144 1.00000
  O8 O 0.66537 0.25122 0.94390 1.00000
  O9 O 0.31837 0.75613 0.04427 1.00000
  O10 O 0.30635 0.53868 0.82668 1.00000
  O11 O 0.31689 0.97726 0.81856 1.00000
  O12 O 0.26233 0.24908 0.12105 1.00000
  O13 O 0.24424 0.25293 0.62305 1.00000
  O14 O 0.17483 0.52477 0.31558 1.00000
  O15 O 0.18341 0.96383 0.32287 1.00000
  O16 O 0.17304 0.74889 0.54163 1.00000
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