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TbMg2AlAg2

Alexandria ALEX

Alex-ID: agm004758043 · Space group: I4/mmm (#139)

Basic Information

Formula
TbMg2AlAg2
Alex-ID
agm004758043
Elements
4
Sites
6
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
148.64
ų
Cell a
5.1908
Å
Cell b
5.1908
Å
Cell c
6.6262
Å
α angle
113.06
°
β angle
113.06
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbMg2AlAg2
Tb
1.00 · 16.7%
Mg
2.00 · 33.3%
Al
1.00 · 16.7%
Ag
2.00 · 33.3%

Energy & Stability

Energy above hull
0.4378
eV/atom
Formation energy
0.1183
eV/atom
Corrected total energy
-16.5595
eV
Raw total energy
-16.5595
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0313
eV
DOS at Fermi level
3.5004
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D2_192_spg139

Decomposition

TbMgAg MgAg TbAl2

Computed at

2022-07-11 08:41:05.791384

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: agm004758043).

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 agm004758043
data_agm004758043
_cell_length_a     5.19076
_cell_length_b     5.19076
_cell_length_c     6.62621
_cell_angle_alpha  113.05932
_cell_angle_beta   113.05932
_cell_angle_gamma  90.00000
_cell_volume       148.64328
_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 0.50000 0.50000 0.00000 1.00000
  Mg1 Mg 0.25000 0.75000 0.50000 1.00000
  Mg2 Mg 0.75000 0.25000 0.50000 1.00000
  Al1 Al 0.00000 0.00000 0.00000 1.00000
  Ag1 Ag 0.77646 0.77646 0.55292 1.00000
  Ag2 Ag 0.22354 0.22354 0.44708 1.00000
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