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Tb2HoAg3

Alexandria ALEX

Alex-ID: agm016344367 · Space group: Imma (#74)

Basic Information

Formula
Tb2HoAg3
Alex-ID
agm016344367
Elements
3
Sites
12
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
290.05
ų
Cell a
8.9297
Å
Cell b
8.9297
Å
Cell c
8.9297
Å
α angle
146.50
°
β angle
131.86
°
γ angle
59.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2HoAg3
Tb
4.00 · 33.3%
Ho
2.00 · 16.7%
Ag
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0041
eV/atom
Formation energy
-0.3169
eV/atom
Corrected total energy
-48.5962
eV
Raw total energy
-48.5962
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0019
eV
DOS at Fermi level
7.1845
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_5_spg15

Decomposition

TbHo4Ag5 Tb4HoAg5

Computed at

2024-11-03 07:30:19.558025

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: agm016344367).

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 agm016344367
data_agm016344367
_cell_length_a     8.92969
_cell_length_b     8.92969
_cell_length_c     8.92969
_cell_angle_alpha  146.50241
_cell_angle_beta   131.85513
_cell_angle_gamma  59.92332
_cell_volume       290.04763
_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 0.58296 0.33296 0.25000 1.00000
  Tb2 Tb 0.25058 0.00058 0.25000 1.00000
  Tb3 Tb 0.41704 0.66704 0.75000 1.00000
  Tb4 Tb 0.74942 0.99942 0.75000 1.00000
  Ho1 Ho 0.91647 0.66647 0.25000 1.00000
  Ho2 Ho 0.08353 0.33353 0.75000 1.00000
  Ag1 Ag 0.83755 0.83262 0.00493 1.00000
  Ag2 Ag 0.67230 0.16738 0.50493 1.00000
  Ag3 Ag 0.50000 0.50000 0.00000 1.00000
  Ag4 Ag 0.16245 0.16738 0.99507 1.00000
  Ag5 Ag 0.00000 0.50000 0.50000 1.00000
  Ag6 Ag 0.32770 0.83262 0.49507 1.00000
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