NaCa2Mn2Cr(SiO3)6

Alexandria ALEX

Alex-ID: agm010342233 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula

NaCa2Mn2Cr(SiO3)6

Alex-ID

agm010342233

Elements

Sites

Space group

C2/c (#15)

Crystal system

monoclinic

Volume

692.31

Å³

Cell a

14.4762

Cell b

14.4762

Cell c

5.3541

α angle

84.39

β angle

95.61

γ angle

40.07

Composition

Element Composition (atomic fraction)

Composition Info

Formula

NaCa2Mn2Cr(SiO3)6

2.00 · 3.3%

4.00 · 6.7%

2.00 · 3.3%

12.00 · 20.0%

36.00 · 60.0%

Energy & Stability

Energy above hull

0.0974

eV/atom

Formation energy

-2.9523

eV/atom

Corrected total energy

-487.2806

Raw total energy

-451.2487

Electronic Structure

Indirect band gap

1.7335

Direct band gap

1.7755

DOS at Fermi level

0.0000

Total magnetisation

6.0000

μB

Additional Information

Prototype ID

ABC2D2E6F18_1_spg15

Decomposition

MnCr2O4 CaSiO3 Na2Mn(Si2O5)2 CaMn4(SiO3)5 SiO2

Computed at

2025-01-08 15:17:26

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: agm010342233).

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 agm010342233
data_agm010342233
_cell_length_a     14.47621
_cell_length_b     14.47621
_cell_length_c     5.35409
_cell_angle_alpha  84.39078
_cell_angle_beta   95.60922
_cell_angle_gamma  40.07430
_cell_volume       692.31031
_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 0.23375 0.23375 0.75000 1.00000
  Na2 Na 0.76625 0.76625 0.25000 1.00000
  Ca1 Ca 0.89846 0.89846 0.75000 1.00000
  Ca2 Ca 0.56989 0.56989 0.75000 1.00000
  Ca3 Ca 0.43011 0.43011 0.25000 1.00000
  Ca4 Ca 0.10154 0.10154 0.25000 1.00000
  Mn1 Mn 0.36177 0.36177 0.75000 1.00000
  Mn2 Mn 0.03271 0.03271 0.75000 1.00000
  Mn3 Mn 0.96729 0.96729 0.25000 1.00000
  Mn4 Mn 0.63823 0.63823 0.25000 1.00000
  Cr1 Cr 0.69988 0.69988 0.75000 1.00000
  Cr2 Cr 0.30012 0.30012 0.25000 1.00000
  Si1 Si 0.67823 0.25912 0.75907 1.00000
  Si2 Si 0.25912 0.67823 0.74093 1.00000
  Si3 Si 0.35245 0.92720 0.76346 1.00000
  Si4 Si 0.07280 0.64755 0.26346 1.00000
  Si5 Si 0.92720 0.35245 0.73654 1.00000
  Si6 Si 0.01210 0.58859 0.76753 1.00000
  Si7 Si 0.64755 0.07280 0.23654 1.00000
  Si8 Si 0.74088 0.32177 0.25907 1.00000
  Si9 Si 0.58859 0.01210 0.73247 1.00000
  Si10 Si 0.32177 0.74088 0.24093 1.00000
  Si11 Si 0.41141 0.98790 0.26753 1.00000
  Si12 Si 0.98790 0.41141 0.23247 1.00000
  O1 O 0.34774 0.64503 0.51364 1.00000
  O2 O 0.54898 0.28464 0.67736 1.00000
  O3 O 0.84798 0.08846 0.84467 1.00000
  O4 O 0.00785 0.31906 0.49775 1.00000
  O5 O 0.08846 0.84798 0.65533 1.00000
  O6 O 0.23147 0.94152 0.68158 1.00000
  O7 O 0.68094 0.99215 0.99775 1.00000
  O8 O 0.28464 0.54898 0.82264 1.00000
  O9 O 0.52745 0.75707 0.84467 1.00000
  O10 O 0.05848 0.76853 0.18158 1.00000
  O11 O 0.64503 0.34774 0.98636 1.00000
  O12 O 0.68036 0.97328 0.50917 1.00000
  O13 O 0.24293 0.47255 0.34467 1.00000
  O14 O 0.75707 0.52745 0.65533 1.00000
  O15 O 0.88543 0.61048 0.68426 1.00000
  O16 O 0.35497 0.65226 0.01364 1.00000
  O17 O 0.94152 0.23147 0.81842 1.00000
  O18 O 0.47255 0.24293 0.15533 1.00000
  O19 O 0.18661 0.41949 0.86909 1.00000
  O20 O 0.71536 0.45102 0.17736 1.00000
  O21 O 0.31906 0.00785 0.00225 1.00000
  O22 O 0.76853 0.05848 0.31842 1.00000
  O23 O 0.91154 0.15202 0.34467 1.00000
  O24 O 0.41949 0.18661 0.63091 1.00000
  O25 O 0.99215 0.68094 0.50225 1.00000
  O26 O 0.02672 0.31964 0.00917 1.00000
  O27 O 0.61048 0.88543 0.81574 1.00000
  O28 O 0.15202 0.91154 0.15533 1.00000
  O29 O 0.38952 0.11457 0.18426 1.00000
  O30 O 0.97328 0.68036 0.99083 1.00000
  O31 O 0.45102 0.71536 0.32264 1.00000
  O32 O 0.58051 0.81339 0.36909 1.00000
  O33 O 0.65226 0.35497 0.48636 1.00000
  O34 O 0.81339 0.58051 0.13091 1.00000
  O35 O 0.11457 0.38952 0.31574 1.00000
  O36 O 0.31964 0.02672 0.49083 1.00000

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