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Tb8Mg

Alexandria ALEX

Alex-ID: agm005548422 · Space group: I4/mmm (#139)

Basic Information

Formula
Tb8Mg
Alex-ID
agm005548422
Elements
2
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
279.63
ų
Cell a
7.8746
Å
Cell b
7.8745
Å
Cell c
7.8745
Å
α angle
142.83
°
β angle
95.83
°
γ angle
95.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb8Mg
Tb
8.00 · 88.9%
Mg
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0449
eV/atom
Formation energy
0.0239
eV/atom
Corrected total energy
-38.4379
eV
Raw total energy
-38.4379
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
13.5395
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB8_5_spg139

Decomposition

Tb2Mg Tb

Computed at

2023-05-29 11:03:31.377684

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: agm005548422).

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 agm005548422
data_agm005548422
_cell_length_a     7.87463
_cell_length_b     7.87453
_cell_length_c     7.87453
_cell_angle_alpha  142.82865
_cell_angle_beta   95.83129
_cell_angle_gamma  95.83128
_cell_volume       279.63499
_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 0.00000 0.66613 0.33387 1.00000
  Tb2 Tb 1.00000 0.33387 0.66613 1.00000
  Tb3 Tb 0.66680 0.00001 0.66681 1.00000
  Tb4 Tb 0.66775 0.33390 0.33390 1.00000
  Tb5 Tb 0.66680 0.66681 0.00001 1.00000
  Tb6 Tb 0.33225 0.66610 0.66610 1.00000
  Tb7 Tb 0.33320 0.99999 0.33319 1.00000
  Tb8 Tb 0.33320 0.33319 0.99999 1.00000
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
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