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HEAS Data Platform · Materials Science Database

Tb5ErAl6

Alexandria ALEX

Alex-ID: agm006117327 · Space group: Cmmm (#65)

Basic Information

Formula
Tb5ErAl6
Alex-ID
agm006117327
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
281.72
ų
Cell a
5.0940
Å
Cell b
7.2330
Å
Cell c
8.0592
Å
α angle
90.00
°
β angle
71.58
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb5ErAl6
Tb
5.00 · 41.7%
Al
6.00 · 50.0%
Er
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0212
eV/atom
Formation energy
-0.3941
eV/atom
Corrected total energy
-54.9275
eV
Raw total energy
-54.9275
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0363
eV
DOS at Fermi level
4.3336
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_95_spg12

Decomposition

ErAl TbAl

Computed at

2023-08-17 09:20:09.306811

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: agm006117327).

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 agm006117327
data_agm006117327
_cell_length_a     5.09402
_cell_length_b     7.23299
_cell_length_c     8.05915
_cell_angle_alpha  89.99991
_cell_angle_beta   71.57641
_cell_angle_gamma  89.99973
_cell_volume       281.72040
_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 0.66758 0.50000 0.66484 1.00000
  Tb2 Tb 0.33380 0.00000 0.33240 1.00000
  Tb3 Tb 0.00000 0.50000 0.00000 1.00000
  Tb4 Tb 0.66620 1.00000 0.66760 1.00000
  Tb5 Tb 0.33242 0.50000 0.33516 1.00000
  Al1 Al 0.83437 0.75218 0.33135 1.00000
  Al2 Al 0.83429 0.24782 0.33135 1.00000
  Al3 Al 0.50007 0.24859 0.00000 1.00000
  Al4 Al 0.49993 0.75141 1.00000 1.00000
  Al5 Al 0.16571 0.75218 0.66865 1.00000
  Al6 Al 0.16563 0.24782 0.66865 1.00000
  Er1 Er 0.00000 0.00000 0.00000 1.00000
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