Navigation

HEAS Data Platform · Materials Science Database

Tb5CeAu6

Alexandria ALEX

Alex-ID: agm006106982 · Space group: Cmmm (#65)

Basic Information

Formula
Tb5CeAu6
Alex-ID
agm006106982
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
287.74
ų
Cell a
5.1424
Å
Cell b
7.2214
Å
Cell c
8.1699
Å
α angle
90.00
°
β angle
108.48
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb5CeAu6
Au
6.00 · 50.0%
Tb
5.00 · 41.7%
Ce
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0355
eV/atom
Formation energy
-0.7992
eV/atom
Corrected total energy
-58.3502
eV
Raw total energy
-58.3502
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0015
eV
DOS at Fermi level
13.1606
Total magnetisation
0.9934
μB

Additional Information

Prototype ID

AB5C6_47_spg65

Decomposition

CeAu TbAu

Computed at

2023-08-24 07:54:58.167625

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: agm006106982).

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 agm006106982
data_agm006106982
_cell_length_a     5.14240
_cell_length_b     7.22140
_cell_length_c     8.16987
_cell_angle_alpha  90.00007
_cell_angle_beta   108.48328
_cell_angle_gamma  90.00045
_cell_volume       287.74120
_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
  Au1 Au 0.83115 0.74654 0.65915 1.00000
  Au2 Au 0.83115 0.25347 0.65915 1.00000
  Au3 Au 0.50000 0.25811 0.00001 1.00000
  Au4 Au 0.50000 0.74189 0.99999 1.00000
  Au5 Au 0.16885 0.74653 0.34085 1.00000
  Au6 Au 0.16885 0.25346 0.34085 1.00000
  Tb1 Tb 0.66463 0.50000 0.33110 1.00000
  Tb2 Tb 0.33352 0.00000 0.66539 1.00000
  Tb3 Tb 0.00000 0.50000 0.00000 1.00000
  Tb4 Tb 0.66648 1.00000 0.33461 1.00000
  Tb5 Tb 0.33537 0.50000 0.66890 1.00000
  Ce1 Ce 0.00000 0.00000 0.00000 1.00000
Get direct link