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HEAS Data Platform · Materials Science Database

Th2Mg6Ag

Alexandria ALEX

Alex-ID: agm097948141 · Space group: P4/mmm (#123)

Basic Information

Formula
Th2Mg6Ag
Alex-ID
agm097948141
Elements
3
Sites
9
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
228.65
ų
Cell a
5.0702
Å
Cell b
5.0702
Å
Cell c
8.8947
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th2Mg6Ag
Th
2.00 · 22.2%
Mg
6.00 · 66.7%
Ag
1.00 · 11.1%

Energy & Stability

Energy above hull
0.1728
eV/atom
Formation energy
0.1005
eV/atom
Corrected total energy
-26.3589
eV
Raw total energy
-26.3589
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.4509
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_93_spg123

Decomposition

Th(Mg5Ag)2 Th Mg

Computed at

2025-04-07 01:29:04

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: agm097948141).

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 agm097948141
data_agm097948141
_cell_length_a     5.07018
_cell_length_b     5.07018
_cell_length_c     8.89473
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       228.65429
_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
  Th1 Th 0.50000 0.50000 0.75689 1.00000
  Th2 Th 0.50000 0.50000 0.24311 1.00000
  Mg1 Mg 0.00000 0.00000 0.69853 1.00000
  Mg2 Mg 0.00000 0.00000 0.30147 1.00000
  Mg3 Mg 0.50000 0.00000 0.00000 1.00000
  Mg4 Mg 0.50000 0.00000 0.50000 1.00000
  Mg5 Mg 0.00000 0.50000 0.00000 1.00000
  Mg6 Mg 0.00000 0.50000 0.50000 1.00000
  Ag1 Ag 0.00000 0.00000 0.00000 1.00000
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