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TbEr5Al6

Alexandria ALEX

Alex-ID: agm006117323 · Space group: Cmmm (#65)

Basic Information

Formula
TbEr5Al6
Alex-ID
agm006117323
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
273.99
ų
Cell a
5.0561
Å
Cell b
7.1395
Å
Cell c
7.9921
Å
α angle
90.00
°
β angle
71.76
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbEr5Al6
Tb
1.00 · 8.3%
Al
6.00 · 50.0%
Er
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0215
eV/atom
Formation energy
-0.3934
eV/atom
Corrected total energy
-54.6410
eV
Raw total energy
-54.6410
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0284
eV
DOS at Fermi level
4.5189
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_95_spg12

Decomposition

ErAl TbAl

Computed at

2023-09-16 00:45:43.322560

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: agm006117323).

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 agm006117323
data_agm006117323
_cell_length_a     5.05606
_cell_length_b     7.13947
_cell_length_c     7.99206
_cell_angle_alpha  90.00009
_cell_angle_beta   71.75564
_cell_angle_gamma  90.00061
_cell_volume       273.99148
_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 0.00000 0.00000 0.00000 1.00000
  Al1 Al 0.83239 0.74784 0.33537 1.00000
  Al2 Al 0.83239 0.25216 0.33537 1.00000
  Al3 Al 0.50001 0.25136 0.00000 1.00000
  Al4 Al 0.49999 0.74864 1.00000 1.00000
  Al5 Al 0.16761 0.74784 0.66463 1.00000
  Al6 Al 0.16761 0.25216 0.66463 1.00000
  Er1 Er 0.66568 0.50000 0.66853 1.00000
  Er2 Er 0.33296 1.00000 0.33419 1.00000
  Er3 Er 0.00000 0.50000 0.00000 1.00000
  Er4 Er 0.66704 0.00000 0.66581 1.00000
  Er5 Er 0.33432 0.50000 0.33147 1.00000
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