MnAl6ZnGe2(BO9)2

Alexandria ALEX

Alex-ID: agm010333073 · Space group: Pmc2_1 (#26)

Alexandria Database API

Basic Information

Formula

MnAl6ZnGe2(BO9)2

Alex-ID

agm010333073

Elements

Sites

Space group

Pmc2_1 (#26)

Crystal system

orthorhombic

Volume

714.47

Å³

Cell a

5.8517

Cell b

10.5320

Cell c

11.5930

α angle

90.00

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

MnAl6ZnGe2(BO9)2

2.00 · 3.3%

12.00 · 20.0%

2.00 · 3.3%

4.00 · 6.7%

36.00 · 60.0%

Energy & Stability

Energy above hull

0.0000

eV/atom

Formation energy

-2.9060

eV/atom

Corrected total energy

-463.8753

Raw total energy

-435.2312

Electronic Structure

Indirect band gap

2.8129

Direct band gap

2.8624

DOS at Fermi level

0.0000

Total magnetisation

10.0000

μB

Additional Information

Prototype ID

ABC2D2E6F18_0_spg26

Decomposition

MnAl6ZnGe2(BO9)2

Computed at

2025-02-06 22:17:47

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: agm010333073).

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 agm010333073
data_agm010333073
_cell_length_a     5.85169
_cell_length_b     10.53195
_cell_length_c     11.59295
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       714.47031
_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
  Mn1 Mn 0.00000 0.34810 0.27826 1.00000
  Mn2 Mn 0.00000 0.65190 0.77826 1.00000
  Al1 Al 0.25133 0.24339 0.49914 1.00000
  Al2 Al 0.74867 0.75661 0.99914 1.00000
  Al3 Al 0.74867 0.24339 0.49914 1.00000
  Al4 Al 0.25133 0.75661 0.99914 1.00000
  Al5 Al 0.24957 0.74615 0.50070 1.00000
  Al6 Al 0.75043 0.25385 0.00070 1.00000
  Al7 Al 0.75043 0.74615 0.50070 1.00000
  Al8 Al 0.24957 0.25385 0.00070 1.00000
  Al9 Al 0.50000 0.02785 0.94980 1.00000
  Al10 Al 0.50000 0.97215 0.44980 1.00000
  Al11 Al 0.00000 0.48108 0.04965 1.00000
  Al12 Al 0.00000 0.51892 0.54965 1.00000
  Zn1 Zn 0.50000 0.16293 0.73185 1.00000
  Zn2 Zn 0.50000 0.83707 0.23185 1.00000
  Ge1 Ge 0.50000 0.82034 0.76334 1.00000
  Ge2 Ge 0.50000 0.17966 0.26334 1.00000
  Ge3 Ge 0.00000 0.69100 0.23502 1.00000
  Ge4 Ge 0.00000 0.30900 0.73502 1.00000
  B1 B 0.00000 0.99411 0.50048 1.00000
  B2 B 0.00000 0.00589 0.00048 1.00000
  B3 B 0.50000 0.49659 0.49934 1.00000
  B4 B 0.50000 0.50341 0.99934 1.00000
  O1 O 0.50000 0.12889 0.51042 1.00000
  O2 O 0.50000 0.87111 0.01042 1.00000
  O3 O 0.00000 0.36141 0.48640 1.00000
  O4 O 0.00000 0.63859 0.98640 1.00000
  O5 O 0.23933 0.24632 0.66411 1.00000
  O6 O 0.76067 0.75368 0.16411 1.00000
  O7 O 0.73868 0.24029 0.33511 1.00000
  O8 O 0.26132 0.75971 0.83511 1.00000
  O9 O 0.26132 0.24029 0.33511 1.00000
  O10 O 0.73868 0.75971 0.83511 1.00000
  O11 O 0.76067 0.24632 0.66411 1.00000
  O12 O 0.23933 0.75368 0.16411 1.00000
  O13 O 0.00000 0.69927 0.59323 1.00000
  O14 O 0.00000 0.30073 0.09323 1.00000
  O15 O 0.50000 0.79080 0.40676 1.00000
  O16 O 0.50000 0.20920 0.90676 1.00000
  O17 O 0.50000 0.77263 0.61647 1.00000
  O18 O 0.50000 0.22737 0.11647 1.00000
  O19 O 0.00000 0.72379 0.38414 1.00000
  O20 O 0.00000 0.27621 0.88414 1.00000
  O21 O 0.20429 0.07376 0.00089 1.00000
  O22 O 0.79571 0.92624 0.50089 1.00000
  O23 O 0.70416 0.43500 0.99883 1.00000
  O24 O 0.29584 0.56500 0.49883 1.00000
  O25 O 0.29584 0.43500 0.99883 1.00000
  O26 O 0.70416 0.56500 0.49883 1.00000
  O27 O 0.79571 0.07376 0.00089 1.00000
  O28 O 0.20429 0.92624 0.50089 1.00000
  O29 O 0.00000 0.12282 0.49761 1.00000
  O30 O 0.00000 0.87718 0.99761 1.00000
  O31 O 0.50000 0.36780 0.50215 1.00000
  O32 O 0.50000 0.63220 0.00215 1.00000
  O33 O 0.50000 0.98796 0.79487 1.00000
  O34 O 0.50000 0.01204 0.29487 1.00000
  O35 O 0.00000 0.52505 0.20226 1.00000
  O36 O 0.00000 0.47495 0.70226 1.00000

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