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HEAS Data Platform · Materials Science Database

Tb8Mg4Ni

Alexandria ALEX

Alex-ID: agm097499077 · Space group: Amm2 (#38)

Basic Information

Formula
Tb8Mg4Ni
Alex-ID
agm097499077
Elements
3
Sites
13
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
363.80
ų
Cell a
3.5073
Å
Cell b
10.3870
Å
Cell c
11.2561
Å
α angle
62.52
°
β angle
89.97
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb8Mg4Ni
Tb
8.00 · 61.5%
Mg
4.00 · 30.8%
Ni
1.00 · 7.7%

Energy & Stability

Energy above hull
0.1285
eV/atom
Formation energy
-0.0034
eV/atom
Corrected total energy
-49.2645
eV
Raw total energy
-49.2645
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0039
eV
DOS at Fermi level
15.7425
Total magnetisation
-0.0016
μB

Additional Information

Prototype ID

AB4C8_1756_spg8

Decomposition

Tb2Mg Tb4MgNi TbMg

Computed at

2025-06-16 17:15:56

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: agm097499077).

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 agm097499077
data_agm097499077
_cell_length_a     3.50735
_cell_length_b     10.38702
_cell_length_c     11.25609
_cell_angle_alpha  62.51994
_cell_angle_beta   89.96679
_cell_angle_gamma  90.00641
_cell_volume       363.80197
_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 0.88531 0.12698 0.15888 1.00000
  Tb2 Tb 0.88478 0.71400 0.15899 1.00000
  Tb3 Tb 0.88765 0.66259 0.67521 1.00000
  Tb4 Tb 0.38307 0.18615 0.62747 1.00000
  Tb5 Tb 0.38485 0.80935 0.38121 1.00000
  Tb6 Tb 0.38306 0.35109 0.29783 1.00000
  Tb7 Tb 0.38602 0.34241 0.84379 1.00000
  Tb8 Tb 0.38570 0.81376 0.84406 1.00000
  Mg1 Mg 0.88491 0.04607 0.90784 1.00000
  Mg2 Mg 0.88373 0.49671 0.00639 1.00000
  Mg3 Mg 0.88297 0.48780 0.49528 1.00000
  Mg4 Mg 0.88263 0.01709 0.49497 1.00000
  Ni1 Ni 0.38533 0.94600 0.10807 1.00000
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