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Na2CaMn(AsO4)2

Alexandria ALEX

Alex-ID: agm010228316 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
Na2CaMn(AsO4)2
Alex-ID
agm010228316
Elements
5
Sites
28
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
378.47
ų
Cell a
5.5792
Å
Cell b
5.5792
Å
Cell c
14.2477
Å
α angle
90.19
°
β angle
90.19
°
γ angle
58.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2CaMn(AsO4)2
Na
4.00 · 14.3%
Ca
2.00 · 7.1%
Mn
2.00 · 7.1%
As
4.00 · 14.3%
O
16.00 · 57.1%

Energy & Stability

Energy above hull
0.0391
eV/atom
Formation energy
-2.2289
eV/atom
Corrected total energy
-187.9590
eV
Raw total energy
-173.3607
eV

Electronic Structure

Indirect band gap
2.3470
eV
Direct band gap
2.3470
eV
DOS at Fermi level
0.0000
Total magnetisation
10.0000
μB

Additional Information

Prototype ID

ABC2D2E8_66_spg15

Decomposition

NaMnAsO4 NaCaAsO4

Computed at

2024-10-25 19:25:37.691442

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: agm010228316).

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 agm010228316
data_agm010228316
_cell_length_a     5.57921
_cell_length_b     5.57921
_cell_length_c     14.24771
_cell_angle_alpha  90.19011
_cell_angle_beta   90.19011
_cell_angle_gamma  58.58031
_cell_volume       378.46547
_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 0.29717 0.36593 0.38778 1.00000
  Na2 Na 0.63407 0.70283 0.11222 1.00000
  Na3 Na 0.70283 0.63407 0.61222 1.00000
  Na4 Na 0.36593 0.29717 0.88778 1.00000
  Ca1 Ca 0.93647 0.06353 0.25000 1.00000
  Ca2 Ca 0.06353 0.93647 0.75000 1.00000
  Mn1 Mn 0.00000 0.00000 0.00000 1.00000
  Mn2 Mn 0.00000 0.00000 0.50000 1.00000
  As1 As 0.29927 0.35430 0.12584 1.00000
  As2 As 0.64570 0.70073 0.37416 1.00000
  As3 As 0.70073 0.64570 0.87416 1.00000
  As4 As 0.35430 0.29927 0.62584 1.00000
  O1 O 0.75296 0.93775 0.39517 1.00000
  O2 O 0.06225 0.24704 0.10483 1.00000
  O3 O 0.24704 0.06225 0.60483 1.00000
  O4 O 0.93775 0.75296 0.89517 1.00000
  O5 O 0.45927 0.22102 0.23148 1.00000
  O6 O 0.77898 0.54073 0.26852 1.00000
  O7 O 0.54073 0.77898 0.76852 1.00000
  O8 O 0.22102 0.45927 0.73148 1.00000
  O9 O 0.11515 0.71942 0.12606 1.00000
  O10 O 0.28058 0.88485 0.37394 1.00000
  O11 O 0.88485 0.28058 0.87394 1.00000
  O12 O 0.71942 0.11515 0.62606 1.00000
  O13 O 0.55383 0.22078 0.04104 1.00000
  O14 O 0.77922 0.44617 0.45896 1.00000
  O15 O 0.44617 0.77922 0.95896 1.00000
  O16 O 0.22078 0.55383 0.54104 1.00000
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