Navigation

HEAS Data Platform · Materials Science Database

Tb5CeHo2Th

Alexandria ALEX

Alex-ID: agm005167366 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Tb5CeHo2Th
Alex-ID
agm005167366
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
590.93
ų
Cell a
5.7063
Å
Cell b
11.0176
Å
Cell c
9.7313
Å
α angle
90.00
°
β angle
90.00
°
γ angle
105.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb5CeHo2Th
Tb
10.00 · 55.6%
Ce
2.00 · 11.1%
Ho
4.00 · 22.2%
Th
2.00 · 11.1%

Energy & Stability

Energy above hull
0.1929
eV/atom
Formation energy
0.1849
eV/atom
Corrected total energy
-88.0215
eV
Raw total energy
-88.0215
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
29.6382
Total magnetisation
1.3991
μB

Additional Information

Prototype ID

ABC2D5_252_spg36

Decomposition

Tb5Ho Ce3Th Tb2Ho CeTh3

Computed at

2023-01-21 11:09:42.118482

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: agm005167366).

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 agm005167366
data_agm005167366
_cell_length_a     5.70630
_cell_length_b     11.01763
_cell_length_c     9.73126
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  105.00847
_cell_volume       590.93319
_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 0.39584 0.79167 0.04036 1.00000
  Tb2 Tb 0.72893 0.45786 0.82508 1.00000
  Tb3 Tb 0.46910 0.93820 0.74095 1.00000
  Tb4 Tb 0.30243 0.60485 0.70741 1.00000
  Tb5 Tb 0.98574 0.97148 0.51766 1.00000
  Tb6 Tb 0.60416 0.20833 0.54036 1.00000
  Tb7 Tb 0.27107 0.54214 0.32508 1.00000
  Tb8 Tb 0.53090 0.06180 0.24095 1.00000
  Tb9 Tb 0.69757 0.39515 0.20741 1.00000
  Tb10 Tb 0.01426 0.02852 0.01766 1.00000
  Ce1 Ce 0.80968 0.61936 0.52267 1.00000
  Ce2 Ce 0.19032 0.38064 0.02267 1.00000
  Ho1 Ho 0.88438 0.76876 0.82955 1.00000
  Ho2 Ho 0.12785 0.25570 0.71708 1.00000
  Ho3 Ho 0.11562 0.23124 0.32955 1.00000
  Ho4 Ho 0.87215 0.74430 0.21708 1.00000
  Th1 Th 0.59311 0.18623 0.92319 1.00000
  Th2 Th 0.40689 0.81377 0.42319 1.00000
Get direct link