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HEAS Data Platform · Materials Science Database

Tb3ErNi

Alexandria ALEX

Alex-ID: agm005867985 · Space group: Cm (#8)

Alexandria Database API

Basic Information

Formula
Tb3ErNi
Alex-ID
agm005867985
Elements
3
Sites
10
Space group
Cm (#8)
Crystal system
monoclinic
Volume
271.69
ų
Cell a
3.6149
Å
Cell b
6.2961
Å
Cell c
12.5921
Å
α angle
88.05
°
β angle
81.75
°
γ angle
73.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3ErNi
Tb
6.00 · 60.0%
Er
2.00 · 20.0%
Ni
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0278
eV/atom
Formation energy
-0.1698
eV/atom
Corrected total energy
-50.1858
eV
Raw total energy
-50.1858
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0240
eV
DOS at Fermi level
13.3883
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_2711_spg2

Decomposition

TbEr2Ni Tb3Ni Tb

Computed at

2023-07-05 01:22:36.675552

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: agm005867985).

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 agm005867985
data_agm005867985
_cell_length_a     3.61495
_cell_length_b     6.29615
_cell_length_c     12.59213
_cell_angle_alpha  88.04997
_cell_angle_beta   81.74726
_cell_angle_gamma  73.31701
_cell_volume       271.68544
_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 0.44410 0.95746 0.15434 1.00000
  Tb2 Tb 0.76895 0.70692 0.75518 1.00000
  Tb3 Tb 0.09783 0.16782 0.63651 1.00000
  Tb4 Tb 0.98953 0.10657 0.91436 1.00000
  Tb5 Tb 0.77566 0.05414 0.39455 1.00000
  Tb6 Tb 0.43771 0.61305 0.51154 1.00000
  Er1 Er 0.11574 0.49909 0.26943 1.00000
  Er2 Er 0.22188 0.56004 0.99621 1.00000
  Ni1 Ni 0.77508 0.32749 0.12236 1.00000
  Ni2 Ni 0.43430 0.34429 0.78712 1.00000
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