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Tb2Ag

Alexandria ALEX

Alex-ID: agm010220902 · Space group: Pnma (#62)

Basic Information

Formula
Tb2Ag
Alex-ID
agm010220902
Elements
2
Sites
12
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
335.24
ų
Cell a
3.7868
Å
Cell b
8.9548
Å
Cell c
9.8862
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Ag
Tb
8.00 · 66.7%
Ag
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0695
eV/atom
Formation energy
-0.1390
eV/atom
Corrected total energy
-50.1311
eV
Raw total energy
-50.1311
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0258
eV
DOS at Fermi level
16.4900
Total magnetisation
-0.0003
μB

Additional Information

Prototype ID

AB2_2329_spg14

Decomposition

TbAg Tb

Computed at

2024-05-10 22:31:51.286128

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: agm010220902).

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 agm010220902
data_agm010220902
_cell_length_a     3.78679
_cell_length_b     8.95478
_cell_length_c     9.88616
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       335.23879
_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 0.75000 0.34229 0.45906 1.00000
  Tb2 Tb 0.25000 0.01677 0.33264 1.00000
  Tb3 Tb 0.25000 0.51677 0.16736 1.00000
  Tb4 Tb 0.75000 0.84229 0.04094 1.00000
  Tb5 Tb 0.25000 0.15771 0.95906 1.00000
  Tb6 Tb 0.75000 0.48323 0.83264 1.00000
  Tb7 Tb 0.75000 0.98323 0.66736 1.00000
  Tb8 Tb 0.25000 0.65771 0.54094 1.00000
  Ag1 Ag 0.75000 0.73345 0.32681 1.00000
  Ag2 Ag 0.75000 0.23345 0.17319 1.00000
  Ag3 Ag 0.25000 0.76655 0.82681 1.00000
  Ag4 Ag 0.25000 0.26655 0.67319 1.00000
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