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MgGa9Tc2

Alexandria ALEX

Alex-ID: agm044231613 · Space group: P6/mmm (#191)

Basic Information

Formula
MgGa9Tc2
Alex-ID
agm044231613
Elements
3
Sites
12
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
209.98
ų
Cell a
8.5235
Å
Cell b
8.5235
Å
Cell c
3.3374
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgGa9Tc2
Mg
1.00 · 8.3%
Ga
9.00 · 75.0%
Tc
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0604
eV/atom
Formation energy
-0.1475
eV/atom
Corrected total energy
-51.3608
eV
Raw total energy
-51.3607
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.8022
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C9_251_spg65

Decomposition

Mg2Ga5 Ga4Tc Mg2Ga3Tc

Computed at

2025-05-20 06:02:55

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: agm044231613).

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 agm044231613
data_agm044231613
_cell_length_a     8.52351
_cell_length_b     8.52351
_cell_length_c     3.33744
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       209.98159
_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 0.00000 0.00000 0.00000 1.00000
  Ga1 Ga 0.81069 0.18931 0.50000 1.00000
  Ga2 Ga 0.50000 0.00000 0.00000 1.00000
  Ga3 Ga 0.50000 0.50000 0.00000 1.00000
  Ga4 Ga 0.37862 0.18931 0.50000 1.00000
  Ga5 Ga 0.18931 0.81069 0.50000 1.00000
  Ga6 Ga 0.18931 0.37862 0.50000 1.00000
  Ga7 Ga 0.62138 0.81069 0.50000 1.00000
  Ga8 Ga 0.00000 0.50000 0.00000 1.00000
  Ga9 Ga 0.81069 0.62138 0.50000 1.00000
  Tc1 Tc 0.66667 0.33333 0.00000 1.00000
  Tc2 Tc 0.33333 0.66667 0.00000 1.00000
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