MgMn2(B4O7)2

Alexandria ALEX

Alex-ID: agm005287098 · Space group: Amm2 (#38)

Alexandria Database API

Basic Information

Formula

MgMn2(B4O7)2

Alex-ID

agm005287098

Elements

Sites

Space group

Amm2 (#38)

Crystal system

orthorhombic

Volume

206.57

Å³

Cell a

6.6084

Cell b

6.6084

Cell c

5.2395

α angle

90.00

β angle

90.00

γ angle

115.47

Composition

Element Composition (atomic fraction)

Composition Info

Formula

MgMn2(B4O7)2

1.00 · 4.0%

2.00 · 8.0%

8.00 · 32.0%

14.00 · 56.0%

Energy & Stability

Energy above hull

0.3796

eV/atom

Formation energy

-2.3557

eV/atom

Corrected total energy

-201.6617

Raw total energy

-188.4680

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0246

DOS at Fermi level

2.9018

Total magnetisation

8.1170

μB

Additional Information

Prototype ID

AB2C8D14_4_spg38

Decomposition

MnB4O7 MgB4O7 Mg2B2O5 Mn2B

Computed at

2023-05-10 05:46:20.665786

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: agm005287098).

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 agm005287098
data_agm005287098
_cell_length_a     6.60838
_cell_length_b     6.60838
_cell_length_c     5.23953
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  115.47424
_cell_volume       206.56813
_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
  Mg1 Mg 0.47973 0.47973 0.50000 1.00000
  Mn1 Mn 0.24303 0.24303 0.00000 1.00000
  Mn2 Mn 0.82320 0.82320 0.50000 1.00000
  B1 B 0.65330 0.88558 0.00000 1.00000
  B2 B 0.07899 0.33203 0.50000 1.00000
  B3 B 0.28263 0.71442 0.75809 1.00000
  B4 B 0.71442 0.28263 0.75809 1.00000
  B5 B 0.71442 0.28263 0.24191 1.00000
  B6 B 0.88558 0.65330 0.00000 1.00000
  B7 B 0.33203 0.07899 0.50000 1.00000
  B8 B 0.28263 0.71442 0.24191 1.00000
  O1 O 0.13210 0.13210 0.50000 1.00000
  O2 O 0.86106 0.86106 0.00000 1.00000
  O3 O 0.75698 0.17798 0.00000 1.00000
  O4 O 0.82231 0.23600 0.50000 1.00000
  O5 O 0.80999 0.52458 0.22720 1.00000
  O6 O 0.46977 0.19184 0.27943 1.00000
  O7 O 0.80999 0.52458 0.77280 1.00000
  O8 O 0.17798 0.75698 0.00000 1.00000
  O9 O 0.52458 0.80999 0.22720 1.00000
  O10 O 0.19184 0.46977 0.27943 1.00000
  O11 O 0.52458 0.80999 0.77280 1.00000
  O12 O 0.23600 0.82231 0.50000 1.00000
  O13 O 0.46977 0.19184 0.72057 1.00000
  O14 O 0.19184 0.46977 0.72057 1.00000

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