Ba3NaMnAl(Si2O7)2

Alexandria ALEX

Alex-ID: agm010376038 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

Ba3NaMnAl(Si2O7)2

Alex-ID

agm010376038

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

366.59

Å³

Cell a

5.5625

Cell b

8.1067

Cell c

8.1352

α angle

91.37

β angle

90.95

γ angle

91.34

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Ba3NaMnAl(Si2O7)2

3.00 · 12.5%

1.00 · 4.2%

4.00 · 16.7%

14.00 · 58.3%

Energy & Stability

Energy above hull

0.0207

eV/atom

Formation energy

-3.2043

eV/atom

Corrected total energy

-188.0132

Raw total energy

-176.5003

Electronic Structure

Indirect band gap

3.4342

Direct band gap

3.4667

DOS at Fermi level

0.0000

Total magnetisation

5.0000

μB

Additional Information

Prototype ID

ABCD3E4F14_3_spg1

Decomposition

Ba2MnSi2O7 BaNa2Al4(SiO4)4 BaSiO3 Na2SiO3

Computed at

2024-04-23 03:50:41.253050

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: agm010376038).

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 agm010376038
data_agm010376038
_cell_length_a     5.56248
_cell_length_b     8.10671
_cell_length_c     8.13522
_cell_angle_alpha  91.36533
_cell_angle_beta   90.95410
_cell_angle_gamma  91.33914
_cell_volume       366.58653
_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
  Ba1 Ba 0.49150 0.66188 0.83364 1.00000
  Ba2 Ba 0.51543 0.84173 0.35090 1.00000
  Ba3 Ba 0.49456 0.33156 0.15998 1.00000
  Na1 Na 0.46753 0.20550 0.65479 1.00000
  Mn1 Mn 0.98892 0.49870 0.50514 1.00000
  Al1 Al 0.00169 0.99764 0.00444 1.00000
  Si1 Si 0.95396 0.34652 0.86025 1.00000
  Si2 Si 0.04731 0.87177 0.64550 1.00000
  Si3 Si 0.96180 0.64066 0.13122 1.00000
  Si4 Si 0.04580 0.13521 0.36238 1.00000
  O1 O 0.24418 0.35266 0.85257 1.00000
  O2 O 0.75949 0.84752 0.64123 1.00000
  O3 O 0.25179 0.64674 0.13779 1.00000
  O4 O 0.75702 0.13438 0.34608 1.00000
  O5 O 0.80127 0.39040 0.69374 1.00000
  O6 O 0.16405 0.92892 0.82896 1.00000
  O7 O 0.81749 0.59016 0.29765 1.00000
  O8 O 0.17094 0.06011 0.18815 1.00000
  O9 O 0.18724 0.31063 0.40389 1.00000
  O10 O 0.83786 0.81604 0.06770 1.00000
  O11 O 0.19221 0.70568 0.58603 1.00000
  O12 O 0.84132 0.17460 0.94198 1.00000
  O13 O 0.14523 0.01399 0.51305 1.00000
  O14 O 0.86138 0.49701 0.99292 1.00000

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