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Tb3Dy3Th4

Alexandria ALEX

Alex-ID: agm005690652 · Space group: Amm2 (#38)

Alexandria Database API

Basic Information

Formula
Tb3Dy3Th4
Alex-ID
agm005690652
Elements
3
Sites
10
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
331.56
ų
Cell a
3.9195
Å
Cell b
9.1974
Å
Cell c
9.1974
Å
α angle
89.94
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3Dy3Th4
Tb
3.00 · 30.0%
Dy
3.00 · 30.0%
Th
4.00 · 40.0%

Energy & Stability

Energy above hull
0.2419
eV/atom
Formation energy
0.2297
eV/atom
Corrected total energy
-55.1006
eV
Raw total energy
-55.1006
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
13.4977
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C4_6_spg38

Decomposition

Tb3Dy3Th2 TbDyTh2

Computed at

2023-06-29 09:12:45.708187

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: agm005690652).

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 agm005690652
data_agm005690652
_cell_length_a     3.91946
_cell_length_b     9.19743
_cell_length_c     9.19743
_cell_angle_alpha  89.94216
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       331.55774
_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 0.50047 0.00033 1.00000
  Tb2 Tb 0.00000 0.99967 0.49953 1.00000
  Tb3 Tb 0.50000 0.16308 0.83692 1.00000
  Dy1 Dy 0.50000 0.83703 0.16297 1.00000
  Dy2 Dy 0.50000 0.33677 0.33701 1.00000
  Dy3 Dy 0.50000 0.66299 0.66323 1.00000
  Th1 Th 0.00000 0.63287 0.36713 1.00000
  Th2 Th 0.00000 0.36688 0.63312 1.00000
  Th3 Th 0.00000 0.86702 0.86678 1.00000
  Th4 Th 0.00000 0.13322 0.13298 1.00000
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