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Na3CaAsCO7

Alexandria ALEX

Alex-ID: agm010965378 · Space group: P2_1 (#4)

Alexandria Database API

Basic Information

Formula
Na3CaAsCO7
Alex-ID
agm010965378
Elements
5
Sites
26
Space group
P2_1 (#4)
Crystal system
monoclinic
Volume
365.72
ų
Cell a
7.2156
Å
Cell b
5.3079
Å
Cell c
9.5489
Å
α angle
89.94
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na3CaAsCO7
Na
6.00 · 23.1%
Ca
2.00 · 7.7%
As
2.00 · 7.7%
C
2.00 · 7.7%
O
14.00 · 53.8%

Energy & Stability

Energy above hull
0.0117
eV/atom
Formation energy
-2.2978
eV/atom
Corrected total energy
-168.8221
eV
Raw total energy
-158.9901
eV

Electronic Structure

Indirect band gap
3.8198
eV
Direct band gap
3.8222
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD3E7_20_spg4

Decomposition

NaCaAsO4 Na2CO3

Computed at

2024-10-26 14:16:43.942058

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: agm010965378).

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 agm010965378
data_agm010965378
_cell_length_a     7.21561
_cell_length_b     5.30793
_cell_length_c     9.54890
_cell_angle_alpha  89.94161
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       365.72248
_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 0.77005 0.05717 0.83928 1.00000
  Na2 Na 0.51579 0.49837 0.99824 1.00000
  Na3 Na 0.27005 0.94283 0.16072 1.00000
  Na4 Na 0.49799 0.00098 0.51488 1.00000
  Na5 Na 0.99799 0.99902 0.48512 1.00000
  Na6 Na 0.01579 0.50163 0.00176 1.00000
  Ca1 Ca 0.76230 0.50632 0.28067 1.00000
  Ca2 Ca 0.26230 0.49368 0.71933 1.00000
  As1 As 0.26359 0.48371 0.33970 1.00000
  As2 As 0.76359 0.51629 0.66030 1.00000
  C1 C 0.76644 0.00188 0.13578 1.00000
  C2 C 0.26644 0.99812 0.86422 1.00000
  O1 O 0.57410 0.41800 0.75673 1.00000
  O2 O 0.26070 0.16529 0.36823 1.00000
  O3 O 0.76608 0.22510 0.07621 1.00000
  O4 O 0.76749 0.35843 0.50305 1.00000
  O5 O 0.07410 0.58200 0.24327 1.00000
  O6 O 0.45180 0.57314 0.23919 1.00000
  O7 O 0.76842 0.98544 0.27083 1.00000
  O8 O 0.26428 0.19899 0.94272 1.00000
  O9 O 0.26608 0.77490 0.92379 1.00000
  O10 O 0.76428 0.80101 0.05728 1.00000
  O11 O 0.26842 0.01456 0.72917 1.00000
  O12 O 0.26749 0.64157 0.49695 1.00000
  O13 O 0.95180 0.42686 0.76081 1.00000
  O14 O 0.76070 0.83471 0.63177 1.00000
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