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Tb3Er8Th3

Alexandria ALEX

Alex-ID: agm005694677 · Space group: Immm (#71)

Basic Information

Formula
Tb3Er8Th3
Alex-ID
agm005694677
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
444.40
ų
Cell a
5.6011
Å
Cell b
9.5734
Å
Cell c
9.5734
Å
α angle
102.06
°
β angle
72.99
°
γ angle
72.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3Er8Th3
Tb
3.00 · 21.4%
Er
8.00 · 57.1%
Th
3.00 · 21.4%

Energy & Stability

Energy above hull
0.1651
eV/atom
Formation energy
0.1526
eV/atom
Corrected total energy
-70.5305
eV
Raw total energy
-70.5305
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
20.4750
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

A3B3C8_31_spg71

Decomposition

Tb5Er4 Tb5Er Er2Th

Computed at

2023-06-29 12:34:39.647645

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: agm005694677).

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 agm005694677
data_agm005694677
_cell_length_a     5.60113
_cell_length_b     9.57342
_cell_length_c     9.57342
_cell_angle_alpha  102.06181
_cell_angle_beta   72.99138
_cell_angle_gamma  72.99138
_cell_volume       444.40462
_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 0.50000 0.50000 0.50000 1.00000
  Tb2 Tb 0.80566 0.19432 0.19432 1.00000
  Tb3 Tb 0.19434 0.80568 0.80568 1.00000
  Er1 Er 0.65839 0.11785 0.56534 1.00000
  Er2 Er 0.34161 0.88215 0.43466 1.00000
  Er3 Er 0.65839 0.56534 0.11785 1.00000
  Er4 Er 0.34161 0.43466 0.88215 1.00000
  Er5 Er 0.84129 0.76196 0.55549 1.00000
  Er6 Er 0.15871 0.23804 0.44451 1.00000
  Er7 Er 0.84129 0.55549 0.76196 1.00000
  Er8 Er 0.15871 0.44451 0.23804 1.00000
  Th1 Th 0.50000 0.00000 0.00000 1.00000
  Th2 Th 0.00000 0.81478 0.18522 1.00000
  Th3 Th 1.00000 0.18522 0.81478 1.00000
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