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TbHo3Ag4

Alexandria ALEX

Alex-ID: agm048429993 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
TbHo3Ag4
Alex-ID
agm048429993
Elements
3
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
191.02
ų
Cell a
3.6232
Å
Cell b
3.6232
Å
Cell c
14.5514
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbHo3Ag4
Tb
1.00 · 12.5%
Ho
3.00 · 37.5%
Ag
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0045
eV/atom
Formation energy
-0.3224
eV/atom
Corrected total energy
-32.3520
eV
Raw total energy
-32.3520
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0041
eV
DOS at Fermi level
5.7910
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_38_spg123

Decomposition

TbHo4Ag5 Tb4HoAg5

Computed at

2024-11-03 07:24:32.817059

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: agm048429993).

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 agm048429993
data_agm048429993
_cell_length_a     3.62317
_cell_length_b     3.62317
_cell_length_c     14.55137
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       191.02056
_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
  Ho1 Ho 0.50000 0.50000 0.25129 1.00000
  Ho2 Ho 0.50000 0.50000 0.50000 1.00000
  Ho3 Ho 0.50000 0.50000 0.74871 1.00000
  Ag1 Ag 0.00000 0.00000 0.87203 1.00000
  Ag2 Ag 0.00000 0.00000 0.12797 1.00000
  Ag3 Ag 0.00000 0.00000 0.37545 1.00000
  Ag4 Ag 0.00000 0.00000 0.62455 1.00000
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