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Tb3Zn8Ag3

Alexandria ALEX

Alex-ID: agm003376348 · Space group: Immm (#71)

Basic Information

Formula
Tb3Zn8Ag3
Alex-ID
agm003376348
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
263.23
ų
Cell a
4.4131
Å
Cell b
8.3238
Å
Cell c
8.3238
Å
α angle
65.08
°
β angle
74.63
°
γ angle
74.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3Zn8Ag3
Tb
3.00 · 21.4%
Zn
8.00 · 57.1%
Ag
3.00 · 21.4%

Energy & Stability

Energy above hull
0.0198
eV/atom
Formation energy
-0.2975
eV/atom
Corrected total energy
-36.8413
eV
Raw total energy
-36.8413
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0335
eV
DOS at Fermi level
7.9360
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C8_19_spg12

Decomposition

Tb13Zn58 Tb2Zn3Ag4 TbZn3

Computed at

2022-02-09 00:34:54.426872

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: agm003376348).

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 agm003376348
data_agm003376348
_cell_length_a     4.41308
_cell_length_b     8.32377
_cell_length_c     8.32377
_cell_angle_alpha  65.08097
_cell_angle_beta   74.62777
_cell_angle_gamma  74.62777
_cell_volume       263.22902
_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 0.50000 1.00000
  Tb2 Tb 0.80054 0.19946 0.19946 1.00000
  Tb3 Tb 0.19946 0.80054 0.80054 1.00000
  Zn1 Zn 0.63785 0.08482 0.63949 1.00000
  Zn2 Zn 0.36215 0.91518 0.36051 1.00000
  Zn3 Zn 0.63785 0.63949 0.08482 1.00000
  Zn4 Zn 0.36215 0.36051 0.91518 1.00000
  Zn5 Zn 0.83028 0.80796 0.53148 1.00000
  Zn6 Zn 0.16972 0.19204 0.46852 1.00000
  Zn7 Zn 0.83028 0.53148 0.80796 1.00000
  Zn8 Zn 0.16972 0.46852 0.19204 1.00000
  Ag1 Ag 0.50000 0.00000 0.00000 1.00000
  Ag2 Ag 0.00000 0.79141 0.20859 1.00000
  Ag3 Ag 0.00000 0.20859 0.79141 1.00000
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