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Tb3(YAu)4

Alexandria ALEX

Alex-ID: agm003377656 · Space group: Immm (#71)

Basic Information

Formula
Tb3(YAu)4
Alex-ID
agm003377656
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
294.39
ų
Cell a
4.8650
Å
Cell b
7.6749
Å
Cell c
9.0998
Å
α angle
114.94
°
β angle
105.50
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3(YAu)4
Tb
3.00 · 27.3%
Y
4.00 · 36.4%
Au
4.00 · 36.4%

Energy & Stability

Energy above hull
0.1345
eV/atom
Formation energy
-0.5491
eV/atom
Corrected total energy
-58.8990
eV
Raw total energy
-58.8990
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.2580
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_73_spg71

Decomposition

Tb3YAu2 Y2Au TbAu

Computed at

2022-02-10 10:36:07.991843

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: agm003377656).

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 agm003377656
data_agm003377656
_cell_length_a     4.86500
_cell_length_b     7.67489
_cell_length_c     9.09976
_cell_angle_alpha  114.94247
_cell_angle_beta   105.50453
_cell_angle_gamma  90.00000
_cell_volume       294.38751
_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 0.10147 0.10147 0.20294 1.00000
  Tb2 Tb 0.89853 0.89853 0.79706 1.00000
  Tb3 Tb 0.00000 0.50000 0.00000 1.00000
  Y1 Y 0.32720 0.11041 0.65440 1.00000
  Y2 Y 0.67280 0.45601 0.34560 1.00000
  Y3 Y 0.67280 0.88959 0.34560 1.00000
  Y4 Y 0.32720 0.54399 0.65440 1.00000
  Au1 Au 0.20230 0.70230 0.40461 1.00000
  Au2 Au 0.79770 0.29770 0.59539 1.00000
  Au3 Au 0.50000 0.81252 0.00000 1.00000
  Au4 Au 0.50000 0.18748 1.00000 1.00000
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