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Tb8Er3

Alexandria ALEX

Alex-ID: agm009249397 · Space group: Cmmm (#65)

Basic Information

Formula
Tb8Er3
Alex-ID
agm009249397
Elements
2
Sites
11
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
349.16
ų
Cell a
18.0430
Å
Cell b
18.0430
Å
Cell c
3.5628
Å
α angle
101.37
°
β angle
101.37
°
γ angle
17.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb8Er3
Tb
8.00 · 72.7%
Er
3.00 · 27.3%

Energy & Stability

Energy above hull
0.0340
eV/atom
Formation energy
0.0304
eV/atom
Corrected total energy
-50.4131
eV
Raw total energy
-50.4130
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
19.4885
Total magnetisation
0.0048
μB

Additional Information

Prototype ID

A3B8_235_spg71

Decomposition

Tb5Er4 Tb5Er

Computed at

2024-05-13 03:09:30.500204

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: agm009249397).

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 agm009249397
data_agm009249397
_cell_length_a     18.04302
_cell_length_b     18.04302
_cell_length_c     3.56285
_cell_angle_alpha  101.36875
_cell_angle_beta   101.36875
_cell_angle_gamma  17.89089
_cell_volume       349.15684
_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 0.90300 0.90300 0.30497 1.00000
  Tb2 Tb 0.72025 0.72025 0.94050 1.00000
  Tb3 Tb 0.27975 0.27975 0.05950 1.00000
  Tb4 Tb 0.09700 0.09700 0.69503 1.00000
  Tb5 Tb 0.45562 0.45562 0.41100 1.00000
  Tb6 Tb 0.54438 0.54438 0.58900 1.00000
  Tb7 Tb 0.18854 0.18854 0.37775 1.00000
  Tb8 Tb 0.81146 0.81146 0.62225 1.00000
  Er1 Er 0.36965 0.36965 0.73879 1.00000
  Er2 Er 0.63035 0.63035 0.26121 1.00000
  Er3 Er 0.00000 0.00000 0.00000 1.00000
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