Tb2Mn12GaGe11

Alexandria ALEX

Alex-ID: agm019677250 · Space group: P6mm (#183)

Alexandria Database API

Basic Information

Formula

Tb2Mn12GaGe11

Alex-ID

agm019677250

Elements

Sites

Space group

P6mm (#183)

Crystal system

hexagonal

Volume

377.83

Å³

Cell a

5.1773

Cell b

5.1773

Cell c

16.2768

α angle

90.00

β angle

90.00

γ angle

120.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Tb2Mn12GaGe11

2.00 · 7.7%

12.00 · 46.2%

1.00 · 3.8%

11.00 · 42.3%

Energy & Stability

Energy above hull

0.0086

eV/atom

Formation energy

-0.2994

eV/atom

Corrected total energy

-180.9041

Raw total energy

-180.9041

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0000

DOS at Fermi level

8.4749

Total magnetisation

22.2752

μB

Additional Information

Prototype ID

AB2C11D12_4_spg183

Decomposition

Tb2Mn12GaGe11

Computed at

2024-09-14 01:55:07.657093

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: agm019677250).

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 agm019677250
data_agm019677250
_cell_length_a     5.17725
_cell_length_b     5.17725
_cell_length_c     16.27679
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       377.83117
_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
  Tb1 Tb 0.00000 0.00000 0.00144 1.00000
  Tb2 Tb 0.00000 0.00000 0.50058 1.00000
  Mn1 Mn 0.00000 0.50000 0.12390 1.00000
  Mn2 Mn 0.00000 0.50000 0.62566 1.00000
  Mn3 Mn 0.50000 0.00000 0.12390 1.00000
  Mn4 Mn 0.50000 0.00000 0.62566 1.00000
  Mn5 Mn 0.50000 0.50000 0.12390 1.00000
  Mn6 Mn 0.50000 0.50000 0.62566 1.00000
  Mn7 Mn 0.00000 0.50000 0.37486 1.00000
  Mn8 Mn 0.00000 0.50000 0.87452 1.00000
  Mn9 Mn 0.50000 0.00000 0.37486 1.00000
  Mn10 Mn 0.50000 0.00000 0.87452 1.00000
  Mn11 Mn 0.50000 0.50000 0.37486 1.00000
  Mn12 Mn 0.50000 0.50000 0.87452 1.00000
  Ga1 Ga 0.00000 0.00000 0.17402 1.00000
  Ge1 Ge 0.33333 0.66667 0.50006 1.00000
  Ge2 Ge 0.33333 0.66667 0.00001 1.00000
  Ge3 Ge 0.66667 0.33333 0.00001 1.00000
  Ge4 Ge 0.66667 0.33333 0.50006 1.00000
  Ge5 Ge 0.33333 0.66667 0.24817 1.00000
  Ge6 Ge 0.33333 0.66667 0.75018 1.00000
  Ge7 Ge 0.66667 0.33333 0.24817 1.00000
  Ge8 Ge 0.66667 0.33333 0.75018 1.00000
  Ge9 Ge 0.00000 0.00000 0.67284 1.00000
  Ge10 Ge 0.00000 0.00000 0.32891 1.00000
  Ge11 Ge 0.00000 0.00000 0.82853 1.00000

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