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HEAS Data Platform · Materials Science Database

Tb4Er12Ni

Alexandria ALEX

Alex-ID: agm099634445 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Tb4Er12Ni
Alex-ID
agm099634445
Elements
3
Sites
17
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
514.54
ų
Cell a
10.0448
Å
Cell b
10.0448
Å
Cell c
5.0996
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb4Er12Ni
Tb
4.00 · 23.5%
Er
12.00 · 70.6%
Ni
1.00 · 5.9%

Energy & Stability

Energy above hull
0.0671
eV/atom
Formation energy
0.0008
eV/atom
Corrected total energy
-79.0544
eV
Raw total energy
-79.0544
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
25.9992
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

AB4C12_714_spg123

Decomposition

TbEr8 TbEr2 Er3Ni

Computed at

2025-04-21 01:09:44

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: agm099634445).

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 agm099634445
data_agm099634445
_cell_length_a     10.04480
_cell_length_b     10.04480
_cell_length_c     5.09961
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       514.54085
_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 0.75022 0.75022 0.00000 1.00000
  Tb2 Tb 0.24978 0.75022 0.00000 1.00000
  Tb3 Tb 0.75022 0.24978 0.00000 1.00000
  Tb4 Tb 0.24978 0.24978 0.00000 1.00000
  Er1 Er 0.00000 0.73439 0.50000 1.00000
  Er2 Er 0.50000 0.74539 0.50000 1.00000
  Er3 Er 0.00000 0.26561 0.50000 1.00000
  Er4 Er 0.50000 0.25461 0.50000 1.00000
  Er5 Er 0.73439 0.00000 0.50000 1.00000
  Er6 Er 0.26561 0.00000 0.50000 1.00000
  Er7 Er 0.74539 0.50000 0.50000 1.00000
  Er8 Er 0.25461 0.50000 0.50000 1.00000
  Er9 Er 0.00000 0.00000 0.00000 1.00000
  Er10 Er 0.50000 0.00000 0.00000 1.00000
  Er11 Er 0.00000 0.50000 0.00000 1.00000
  Er12 Er 0.50000 0.50000 0.00000 1.00000
  Ni1 Ni 0.00000 0.00000 0.50000 1.00000
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