Navigation

HEAS Data Platform · Materials Science Database

Tb3Ho3Th4

Alexandria ALEX

Alex-ID: agm005690656 · Space group: Amm2 (#38)

Basic Information

Formula
Tb3Ho3Th4
Alex-ID
agm005690656
Elements
3
Sites
10
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
330.49
ų
Cell a
3.8940
Å
Cell b
9.2125
Å
Cell c
9.2125
Å
α angle
89.88
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3Ho3Th4
Tb
3.00 · 30.0%
Ho
3.00 · 30.0%
Th
4.00 · 40.0%

Energy & Stability

Energy above hull
0.2437
eV/atom
Formation energy
0.2303
eV/atom
Corrected total energy
-55.0190
eV
Raw total energy
-55.0190
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
13.7273
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C4_6_spg38

Decomposition

Tb3Ho3Th2 TbHoTh2

Computed at

2023-06-29 09:16:52.586402

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: agm005690656).

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 agm005690656
data_agm005690656
_cell_length_a     3.89403
_cell_length_b     9.21254
_cell_length_c     9.21254
_cell_angle_alpha  89.88130
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       330.48896
_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 0.50102 0.00069 1.00000
  Tb2 Tb 0.00000 0.99931 0.49898 1.00000
  Tb3 Tb 0.50000 0.16332 0.83668 1.00000
  Ho1 Ho 0.50000 0.83699 0.16301 1.00000
  Ho2 Ho 0.50000 0.33632 0.33697 1.00000
  Ho3 Ho 0.50000 0.66303 0.66368 1.00000
  Th1 Th 0.00000 0.63247 0.36753 1.00000
  Th2 Th 0.00000 0.36701 0.63299 1.00000
  Th3 Th 0.00000 0.86735 0.86682 1.00000
  Th4 Th 0.00000 0.13318 0.13265 1.00000
Get direct link