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Tb4Er4Th3

Alexandria ALEX

Alex-ID: agm005704906 · Space group: Immm (#71)

Basic Information

Formula
Tb4Er4Th3
Alex-ID
agm005704906
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
351.29
ų
Cell a
3.5231
Å
Cell b
5.6190
Å
Cell c
18.0544
Å
α angle
98.99
°
β angle
95.60
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb4Er4Th3
Tb
4.00 · 36.4%
Er
4.00 · 36.4%
Th
3.00 · 27.3%

Energy & Stability

Energy above hull
0.0846
eV/atom
Formation energy
0.0728
eV/atom
Corrected total energy
-58.2471
eV
Raw total energy
-58.2471
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0130
eV
DOS at Fermi level
18.6023
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_75_spg12

Decomposition

Tb5Er TbErTh2 Er2Th

Computed at

2023-06-30 01:27:17.928102

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: agm005704906).

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 agm005704906
data_agm005704906
_cell_length_a     3.52306
_cell_length_b     5.61898
_cell_length_c     18.05439
_cell_angle_alpha  98.98599
_cell_angle_beta   95.59921
_cell_angle_gamma  89.99371
_cell_volume       351.29291
_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 0.59673 0.09594 0.19138 1.00000
  Tb2 Tb 0.27727 0.27759 0.55568 1.00000
  Tb3 Tb 0.72273 0.72245 0.44433 1.00000
  Tb4 Tb 0.40324 0.90408 0.80861 1.00000
  Er1 Er 0.54595 0.54510 0.09000 1.00000
  Er2 Er 0.45400 0.45492 0.91001 1.00000
  Er3 Er 0.81655 0.81726 0.63542 1.00000
  Er4 Er 0.18346 0.18276 0.36458 1.00000
  Th1 Th 0.13091 0.63019 0.25980 1.00000
  Th2 Th 0.86904 0.36983 0.74020 1.00000
  Th3 Th 0.99997 0.00001 1.00000 1.00000
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