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Tb2Er5AlNi2

Alexandria ALEX

Alex-ID: agm036622159 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Tb2Er5AlNi2
Alex-ID
agm036622159
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
499.90
ų
Cell a
11.7788
Å
Cell b
11.7788
Å
Cell c
3.6031
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Er5AlNi2
Tb
4.00 · 20.0%
Er
10.00 · 50.0%
Al
2.00 · 10.0%
Ni
4.00 · 20.0%

Energy & Stability

Energy above hull
0.0147
eV/atom
Formation energy
-0.2952
eV/atom
Corrected total energy
-100.6879
eV
Raw total energy
-100.6879
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
20.4883
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D5_6_spg127

Decomposition

Tb3Ni TbEr2Ni Er4AlNi

Computed at

2025-03-02 06:52:09

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: agm036622159).

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 agm036622159
data_agm036622159
_cell_length_a     11.77876
_cell_length_b     11.77876
_cell_length_c     3.60314
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       499.89664
_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 0.18350 0.68350 0.00000 1.00000
  Tb2 Tb 0.81650 0.31650 0.00000 1.00000
  Tb3 Tb 0.31650 0.18350 0.00000 1.00000
  Tb4 Tb 0.68350 0.81650 0.00000 1.00000
  Er1 Er 0.05856 0.20745 0.50000 1.00000
  Er2 Er 0.94144 0.79255 0.50000 1.00000
  Er3 Er 0.79255 0.05856 0.50000 1.00000
  Er4 Er 0.44144 0.70745 0.50000 1.00000
  Er5 Er 0.20745 0.94144 0.50000 1.00000
  Er6 Er 0.55856 0.29255 0.50000 1.00000
  Er7 Er 0.70745 0.55856 0.50000 1.00000
  Er8 Er 0.29255 0.44144 0.50000 1.00000
  Er9 Er 0.00000 0.50000 0.50000 1.00000
  Er10 Er 0.50000 0.00000 0.50000 1.00000
  Al1 Al 0.00000 0.00000 0.00000 1.00000
  Al2 Al 0.50000 0.50000 0.00000 1.00000
  Ni1 Ni 0.62953 0.12953 0.00000 1.00000
  Ni2 Ni 0.37047 0.87047 0.00000 1.00000
  Ni3 Ni 0.87047 0.62953 0.00000 1.00000
  Ni4 Ni 0.12953 0.37047 0.00000 1.00000
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