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HEAS Data Platform · Materials Science Database

Tb9Mg5Ni4

Alexandria ALEX

Alex-ID: agm005234573 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Tb9Mg5Ni4
Alex-ID
agm005234573
Elements
3
Sites
18
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
437.47
ų
Cell a
10.9177
Å
Cell b
10.9177
Å
Cell c
3.6702
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb9Mg5Ni4
Tb
9.00 · 50.0%
Mg
5.00 · 27.8%
Ni
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0061
eV/atom
Formation energy
-0.2488
eV/atom
Corrected total energy
-77.2773
eV
Raw total energy
-77.2773
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.4788
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A4B5C9_7_spg123

Decomposition

Tb17Mg11Ni8 Tb4MgNi TbNi

Computed at

2023-05-07 14:47:15.866528

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: agm005234573).

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 agm005234573
data_agm005234573
_cell_length_a     10.91766
_cell_length_b     10.91766
_cell_length_c     3.67022
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       437.47311
_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 0.32307 0.32307 0.50000 1.00000
  Tb2 Tb 0.67693 0.67693 0.50000 1.00000
  Tb3 Tb 0.67693 0.32307 0.50000 1.00000
  Tb4 Tb 0.32307 0.67693 0.50000 1.00000
  Tb5 Tb 0.27690 0.00000 0.50000 1.00000
  Tb6 Tb 0.72310 0.00000 0.50000 1.00000
  Tb7 Tb 0.00000 0.27690 0.50000 1.00000
  Tb8 Tb 0.00000 0.72310 0.50000 1.00000
  Tb9 Tb 0.00000 0.00000 0.00000 1.00000
  Mg1 Mg 0.14298 0.50000 0.00000 1.00000
  Mg2 Mg 0.85702 0.50000 0.00000 1.00000
  Mg3 Mg 0.50000 0.14298 0.00000 1.00000
  Mg4 Mg 0.50000 0.85702 0.00000 1.00000
  Mg5 Mg 0.50000 0.50000 0.00000 1.00000
  Ni1 Ni 0.19041 0.19041 0.00000 1.00000
  Ni2 Ni 0.80959 0.80959 0.00000 1.00000
  Ni3 Ni 0.80959 0.19041 0.00000 1.00000
  Ni4 Ni 0.19041 0.80959 0.00000 1.00000
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