Ba6MnCu2(SiSe4)4

Alexandria ALEX

Alex-ID: agm010913657 · Space group: I-42d (#122)

Alexandria Database API

Basic Information

Formula

Ba6MnCu2(SiSe4)4

Alex-ID

agm010913657

Elements

Sites

Space group

I-42d (#122)

Crystal system

tetragonal

Volume

1,688.05

Å³

Cell a

12.9919

Cell b

12.9919

Cell c

12.9919

α angle

109.30

β angle

109.30

γ angle

109.81

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Ba6MnCu2(SiSe4)4

12.00 · 20.7%

2.00 · 3.4%

4.00 · 6.9%

8.00 · 13.8%

32.00 · 55.2%

Energy & Stability

Energy above hull

0.0155

eV/atom

Formation energy

-1.1352

eV/atom

Corrected total energy

-278.9771

Raw total energy

-278.9771

Electronic Structure

Indirect band gap

1.0025

Direct band gap

1.0322

DOS at Fermi level

-0.1250

Total magnetisation

9.8011

μB

Additional Information

Prototype ID

AB2C4D6E16_6_spg122

Decomposition

Mn2CuSe4 Ba2SiSe4 Cu SiSe2

Computed at

2025-01-16 07:10:37

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: agm010913657).

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 agm010913657
data_agm010913657
_cell_length_a     12.99191
_cell_length_b     12.99191
_cell_length_c     12.99191
_cell_angle_alpha  109.30074
_cell_angle_beta   109.30074
_cell_angle_gamma  109.81272
_cell_volume       1688.05011
_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 0.38836 0.88836 0.50000 1.00000
  Ba2 Ba 0.62500 0.38648 0.26148 1.00000
  Ba3 Ba 0.61352 0.87500 0.23852 1.00000
  Ba4 Ba 0.62500 0.10562 0.98062 1.00000
  Ba5 Ba 0.63648 0.37500 0.76148 1.00000
  Ba6 Ba 0.11164 0.61164 0.50000 1.00000
  Ba7 Ba 0.89438 0.87500 0.51938 1.00000
  Ba8 Ba 0.12500 0.36352 0.73852 1.00000
  Ba9 Ba 0.86164 0.86164 0.00000 1.00000
  Ba10 Ba 0.35562 0.37500 0.48062 1.00000
  Ba11 Ba 0.13836 0.13836 0.00000 1.00000
  Ba12 Ba 0.12500 0.64438 0.01938 1.00000
  Mn1 Mn 0.50000 0.50000 0.00000 1.00000
  Mn2 Mn 0.75000 0.25000 0.50000 1.00000
  Cu1 Cu 0.62500 0.75142 0.62642 1.00000
  Cu2 Cu 0.00142 0.37500 0.12642 1.00000
  Cu3 Cu 0.12500 0.99858 0.37358 1.00000
  Cu4 Cu 0.24858 0.87500 0.87358 1.00000
  Si1 Si 0.37712 0.57542 0.25413 1.00000
  Si2 Si 0.37299 0.07129 0.24587 1.00000
  Si3 Si 0.42458 0.67871 0.80171 1.00000
  Si4 Si 0.87701 0.62288 0.19829 1.00000
  Si5 Si 0.87288 0.62701 0.69829 1.00000
  Si6 Si 0.92871 0.17458 0.30171 1.00000
  Si7 Si 0.82542 0.12712 0.75413 1.00000
  Si8 Si 0.32129 0.12299 0.74587 1.00000
  Se1 Se 0.37670 0.39922 0.24677 1.00000
  Se2 Se 0.69026 0.61414 0.69580 1.00000
  Se3 Se 0.54461 0.25564 0.43170 1.00000
  Se4 Se 0.41873 0.67990 0.62232 1.00000
  Se5 Se 0.37992 0.90244 0.25322 1.00000
  Se6 Se 0.42606 0.49436 0.78897 1.00000
  Se7 Se 0.38586 0.08166 0.07612 1.00000
  Se8 Se 0.50564 0.29461 0.93170 1.00000
  Se9 Se 0.55974 0.75554 0.42388 1.00000
  Se10 Se 0.88709 0.45539 0.71103 1.00000
  Se11 Se 0.74436 0.17606 0.28897 1.00000
  Se12 Se 0.82394 0.11291 0.56830 1.00000
  Se13 Se 0.86414 0.44026 0.19580 1.00000
  Se14 Se 0.87008 0.62330 0.02252 1.00000
  Se15 Se 0.60078 0.84756 0.97748 1.00000
  Se16 Se 0.64922 0.12670 0.74677 1.00000
  Se17 Se 0.70539 0.63709 0.21103 1.00000
  Se18 Se 0.91834 0.99446 0.30420 1.00000
  Se19 Se 0.09756 0.35078 0.47748 1.00000
  Se20 Se 0.87330 0.62008 0.52252 1.00000
  Se21 Se 0.92990 0.16873 0.12232 1.00000
  Se22 Se 0.20359 0.58127 0.26117 1.00000
  Se23 Se 0.00554 0.30974 0.92388 1.00000
  Se24 Se 0.83127 0.95359 0.76117 1.00000
  Se25 Se 0.05758 0.79641 0.37768 1.00000
  Se26 Se 0.19242 0.07010 0.23883 1.00000
  Se27 Se 0.32010 0.94242 0.73883 1.00000
  Se28 Se 0.33166 0.13586 0.57612 1.00000
  Se29 Se 0.36291 0.57394 0.06830 1.00000
  Se30 Se 0.04641 0.80758 0.87768 1.00000
  Se31 Se 0.15244 0.12992 0.75323 1.00000
  Se32 Se 0.24446 0.66834 0.80420 1.00000

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