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Tb5Er2

Alexandria ALEX

Alex-ID: agm017236887 · Space group: Immm (#71)

Alexandria Database API

Basic Information

Formula
Tb5Er2
Alex-ID
agm017236887
Elements
2
Sites
7
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
218.88
ų
Cell a
12.7436
Å
Cell b
12.7436
Å
Cell c
12.7436
Å
α angle
164.06
°
β angle
157.35
°
γ angle
27.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb5Er2
Tb
5.00 · 71.4%
Er
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0219
eV/atom
Formation energy
0.0182
eV/atom
Corrected total energy
-32.1599
eV
Raw total energy
-32.1599
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.3780
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5_20_spg71

Decomposition

Tb5Er4 Tb5Er

Computed at

2024-11-13 22:17:13.103898

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: agm017236887).

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 agm017236887
data_agm017236887
_cell_length_a     12.74364
_cell_length_b     12.74364
_cell_length_c     12.74364
_cell_angle_alpha  164.05592
_cell_angle_beta   157.34618
_cell_angle_gamma  27.82479
_cell_volume       218.88213
_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 0.78580 0.28580 0.50000 1.00000
  Tb2 Tb 0.21420 0.71420 0.50000 1.00000
  Tb3 Tb 0.50000 0.00000 0.50000 1.00000
  Tb4 Tb 0.64209 0.14209 0.50000 1.00000
  Tb5 Tb 0.35791 0.85791 0.50000 1.00000
  Er1 Er 0.92890 0.42890 0.50000 1.00000
  Er2 Er 0.07110 0.57110 0.50000 1.00000
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