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Tb4Er

Alexandria ALEX

Alex-ID: agm012737010 · Space group: Immm (#71)

Basic Information

Formula
Tb4Er
Alex-ID
agm012737010
Elements
2
Sites
5
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
156.94
ų
Cell a
9.3667
Å
Cell b
9.3667
Å
Cell c
9.3667
Å
α angle
158.19
°
β angle
149.02
°
γ angle
38.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb4Er
Tb
4.00 · 80.0%
Er
1.00 · 20.0%

Energy & Stability

Energy above hull
0.0200
eV/atom
Formation energy
0.0167
eV/atom
Corrected total energy
-23.0085
eV
Raw total energy
-23.0085
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.6268
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4_33_spg71

Decomposition

Tb5Er4 Tb5Er

Computed at

2024-08-05 03:38:16.791121

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: agm012737010).

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 agm012737010
data_agm012737010
_cell_length_a     9.36671
_cell_length_b     9.36671
_cell_length_c     9.36671
_cell_angle_alpha  158.19152
_cell_angle_beta   149.01661
_cell_angle_gamma  38.21014
_cell_volume       156.94090
_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 0.90067 0.40067 0.50000 1.00000
  Tb2 Tb 0.09933 0.59933 0.50000 1.00000
  Tb3 Tb 0.30008 0.80008 0.50000 1.00000
  Tb4 Tb 0.69992 0.19992 0.50000 1.00000
  Er1 Er 0.50000 0.00000 0.50000 1.00000
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