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Tb2Mg12Au7

Alexandria ALEX

Alex-ID: agm027900586 · Space group: P-6 (#174)

Alexandria Database API

Basic Information

Formula
Tb2Mg12Au7
Alex-ID
agm027900586
Elements
3
Sites
21
Space group
P-6 (#174)
Crystal system
hexagonal
Volume
440.90
ų
Cell a
11.3306
Å
Cell b
11.3306
Å
Cell c
3.9655
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Mg12Au7
Tb
2.00 · 9.5%
Mg
12.00 · 57.1%
Au
7.00 · 33.3%

Energy & Stability

Energy above hull
0.0028
eV/atom
Formation energy
-0.5561
eV/atom
Corrected total energy
-63.0202
eV
Raw total energy
-63.0202
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.5701
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B7C12_1_spg174

Decomposition

TbMgAu Mg2Au

Computed at

2025-01-04 12:14:25

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: agm027900586).

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

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm027900586
data_agm027900586
_cell_length_a     11.33060
_cell_length_b     11.33060
_cell_length_c     3.96555
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       440.89924
_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 0.33333 0.66667 0.50000 1.00000
  Tb2 Tb 0.66667 0.33333 0.00000 1.00000
  Mg1 Mg 0.61222 0.04872 0.50000 1.00000
  Mg2 Mg 0.95128 0.56350 0.50000 1.00000
  Mg3 Mg 0.43650 0.38778 0.50000 1.00000
  Mg4 Mg 0.77074 0.86382 0.50000 1.00000
  Mg5 Mg 0.13618 0.90692 0.50000 1.00000
  Mg6 Mg 0.09308 0.22926 0.50000 1.00000
  Mg7 Mg 0.83633 0.11170 0.00000 1.00000
  Mg8 Mg 0.88830 0.72462 0.00000 1.00000
  Mg9 Mg 0.27538 0.16367 0.00000 1.00000
  Mg10 Mg 0.37873 0.94668 0.00000 1.00000
  Mg11 Mg 0.05332 0.43205 0.00000 1.00000
  Mg12 Mg 0.56795 0.62127 0.00000 1.00000
  Au1 Au 0.00000 0.00000 0.00000 1.00000
  Au2 Au 0.57401 0.86293 0.00000 1.00000
  Au3 Au 0.13707 0.71108 0.00000 1.00000
  Au4 Au 0.28892 0.42599 0.00000 1.00000
  Au5 Au 0.42919 0.13864 0.50000 1.00000
  Au6 Au 0.86136 0.29054 0.50000 1.00000
  Au7 Au 0.70946 0.57081 0.50000 1.00000
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