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Tb3YTh4

Alexandria ALEX

Alex-ID: agm005909024 · Space group: Immm (#71)

Alexandria Database API

Basic Information

Formula
Tb3YTh4
Alex-ID
agm005909024
Elements
3
Sites
8
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
267.95
ų
Cell a
3.4367
Å
Cell b
9.4004
Å
Cell c
9.6849
Å
α angle
119.01
°
β angle
100.22
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3YTh4
Y
1.00 · 12.5%
Tb
3.00 · 37.5%
Th
4.00 · 50.0%

Energy & Stability

Energy above hull
0.3351
eV/atom
Formation energy
0.3229
eV/atom
Corrected total energy
-47.4667
eV
Raw total energy
-47.4667
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0016
eV
DOS at Fermi level
13.4957
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB3C4_379_spg71

Decomposition

TbYTh2 Tb2Th3 Tb2Th

Computed at

2023-10-08 18:56:47.297482

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: agm005909024).

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 agm005909024
data_agm005909024
_cell_length_a     3.43667
_cell_length_b     9.40040
_cell_length_c     9.68493
_cell_angle_alpha  119.00554
_cell_angle_beta   100.21974
_cell_angle_gamma  90.00000
_cell_volume       267.94805
_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
  Y1 Y 0.50000 0.00000 0.00000 1.00000
  Tb1 Tb 0.00000 0.50000 0.00000 1.00000
  Tb2 Tb 0.18528 0.18494 0.37056 1.00000
  Tb3 Tb 0.81472 0.81506 0.62944 1.00000
  Th1 Th 0.35118 0.54595 0.70235 1.00000
  Th2 Th 0.64882 0.45405 0.29765 1.00000
  Th3 Th 0.64841 0.84281 0.29682 1.00000
  Th4 Th 0.35159 0.15719 0.70318 1.00000
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