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HEAS Data Platform · Materials Science Database

Tb2TmAg5

Alexandria ALEX

Alex-ID: agm003479639 · Space group: I4/mmm (#139)

Basic Information

Formula
Tb2TmAg5
Alex-ID
agm003479639
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
179.47
ų
Cell a
5.0446
Å
Cell b
5.0446
Å
Cell c
7.9032
Å
α angle
108.61
°
β angle
108.61
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2TmAg5
Tb
2.00 · 25.0%
Tm
1.00 · 12.5%
Ag
5.00 · 62.5%

Energy & Stability

Energy above hull
0.0801
eV/atom
Formation energy
-0.2364
eV/atom
Corrected total energy
-29.8835
eV
Raw total energy
-29.8835
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0496
eV
DOS at Fermi level
5.3390
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_257_spg139

Decomposition

TbTmAg4 TbAg2 Tb4TmAg5

Computed at

2022-02-20 08:18:14.805553

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: agm003479639).

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 agm003479639
data_agm003479639
_cell_length_a     5.04461
_cell_length_b     5.04461
_cell_length_c     7.90321
_cell_angle_alpha  108.61150
_cell_angle_beta   108.61150
_cell_angle_gamma  90.00000
_cell_volume       179.47111
_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 0.73490 0.73490 0.46981 1.00000
  Tb2 Tb 0.26510 0.26510 0.53019 1.00000
  Tm1 Tm 0.00000 0.00000 0.00000 1.00000
  Ag1 Ag 0.50000 0.50000 0.00000 1.00000
  Ag2 Ag 0.88188 0.38188 0.76375 1.00000
  Ag3 Ag 0.38188 0.88188 0.76375 1.00000
  Ag4 Ag 0.11812 0.61812 0.23625 1.00000
  Ag5 Ag 0.61812 0.11812 0.23625 1.00000
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