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Tb3(YGe2)2

Alexandria ALEX

Alex-ID: agm039554255 · Space group: P2_1/c (#14)

Basic Information

Formula
Tb3(YGe2)2
Alex-ID
agm039554255
Elements
3
Sites
18
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
441.10
ų
Cell a
7.6392
Å
Cell b
7.8130
Å
Cell c
8.0150
Å
α angle
90.00
°
β angle
112.77
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3(YGe2)2
Tb
6.00 · 33.3%
Y
4.00 · 22.2%
Ge
8.00 · 44.4%

Energy & Stability

Energy above hull
0.0068
eV/atom
Formation energy
-0.8701
eV/atom
Corrected total energy
-106.2462
eV
Raw total energy
-106.2462
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.1276
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_216_spg64

Decomposition

Tb4Ge3 Y4Ge3 TbGe

Computed at

2024-12-27 08:51:57

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: agm039554255).

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 agm039554255
data_agm039554255
_cell_length_a     7.63916
_cell_length_b     7.81298
_cell_length_c     8.01499
_cell_angle_alpha  90.00000
_cell_angle_beta   112.76771
_cell_angle_gamma  90.00000
_cell_volume       441.09741
_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 0.00000 0.50000 0.00000 1.00000
  Tb2 Tb 0.50000 0.00000 0.00000 1.00000
  Tb3 Tb 0.94078 0.82101 0.29754 1.00000
  Tb4 Tb 0.55922 0.32101 0.70246 1.00000
  Tb5 Tb 0.05922 0.17899 0.70246 1.00000
  Tb6 Tb 0.44078 0.67899 0.29754 1.00000
  Y1 Y 0.77647 0.33710 0.26461 1.00000
  Y2 Y 0.72353 0.83710 0.73539 1.00000
  Y3 Y 0.22353 0.66290 0.73539 1.00000
  Y4 Y 0.27647 0.16290 0.26461 1.00000
  Ge1 Ge 0.18024 0.46797 0.41152 1.00000
  Ge2 Ge 0.31976 0.96797 0.58848 1.00000
  Ge3 Ge 0.81976 0.53203 0.58848 1.00000
  Ge4 Ge 0.68024 0.03203 0.41152 1.00000
  Ge5 Ge 0.87083 0.13093 0.99098 1.00000
  Ge6 Ge 0.62917 0.63093 0.00902 1.00000
  Ge7 Ge 0.12917 0.86907 0.00902 1.00000
  Ge8 Ge 0.37083 0.36907 0.99098 1.00000
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