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Tb4Er5Th2

Alexandria ALEX

Alex-ID: agm005651771 · Space group: P-1 (#2)

Basic Information

Formula
Tb4Er5Th2
Alex-ID
agm005651771
Elements
3
Sites
11
Space group
P-1 (#2)
Crystal system
triclinic
Volume
347.24
ų
Cell a
3.5274
Å
Cell b
11.1503
Å
Cell c
8.8300
Å
α angle
90.82
°
β angle
90.00
°
γ angle
89.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb4Er5Th2
Tb
4.00 · 36.4%
Er
5.00 · 45.5%
Th
2.00 · 18.2%

Energy & Stability

Energy above hull
0.0659
eV/atom
Formation energy
0.0551
eV/atom
Corrected total energy
-55.5821
eV
Raw total energy
-55.5821
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.7046
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_724_spg2

Decomposition

Tb5Er4 Tb5Er Er2Th

Computed at

2023-06-22 18:03:29.991123

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: agm005651771).

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 agm005651771
data_agm005651771
_cell_length_a     3.52738
_cell_length_b     11.15034
_cell_length_c     8.82999
_cell_angle_alpha  90.81822
_cell_angle_beta   90.00234
_cell_angle_gamma  89.36624
_cell_volume       347.23987
_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 0.24675 0.20353 0.73063 1.00000
  Tb2 Tb 0.21211 0.73906 0.91344 1.00000
  Tb3 Tb 0.75325 0.79647 0.26937 1.00000
  Tb4 Tb 0.78789 0.26094 0.08656 1.00000
  Er1 Er 0.74272 0.47828 0.81952 1.00000
  Er2 Er 0.25728 0.52172 0.18048 1.00000
  Er3 Er 0.76355 0.91266 0.63992 1.00000
  Er4 Er 0.50000 0.00000 0.00000 1.00000
  Er5 Er 0.23645 0.08734 0.36008 1.00000
  Th1 Th 0.75145 0.36310 0.45487 1.00000
  Th2 Th 0.24855 0.63690 0.54513 1.00000
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