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TbEr2Al3

Alexandria ALEX

Alex-ID: agm033983136 · Space group: Cmmm (#65)

Basic Information

Formula
TbEr2Al3
Alex-ID
agm033983136
Elements
3
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
138.03
ų
Cell a
8.0032
Å
Cell b
8.0032
Å
Cell c
3.5894
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbEr2Al3
Tb
1.00 · 16.7%
Er
2.00 · 33.3%
Al
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0237
eV/atom
Formation energy
-0.3914
eV/atom
Corrected total energy
-27.3430
eV
Raw total energy
-27.3430
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0795
eV
DOS at Fermi level
2.3660
Total magnetisation
-0.0008
μB

Additional Information

Prototype ID

AB2C3_110_spg71

Decomposition

ErAl TbAl

Computed at

2025-04-13 14:57:50

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: agm033983136).

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 agm033983136
data_agm033983136
_cell_length_a     8.00316
_cell_length_b     8.00316
_cell_length_c     3.58941
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.10373
_cell_volume       138.02675
_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 0.00000 1.00000
  Er1 Er 0.83373 0.16627 0.00000 1.00000
  Er2 Er 0.16627 0.83373 0.00000 1.00000
  Al1 Al 0.33143 0.66857 0.50000 1.00000
  Al2 Al 0.00000 0.00000 0.50000 1.00000
  Al3 Al 0.66857 0.33143 0.50000 1.00000
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