Navigation

HEAS Data Platform · Materials Science Database

Tb4Ho2Mg

Alexandria ALEX

Alex-ID: agm017692165 · Space group: I4/mmm (#139)

Basic Information

Formula
Tb4Ho2Mg
Alex-ID
agm017692165
Elements
3
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
213.09
ų
Cell a
17.0051
Å
Cell b
17.0051
Å
Cell c
17.0051
Å
α angle
167.98
°
β angle
167.98
°
γ angle
17.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb4Ho2Mg
Tb
4.00 · 57.1%
Ho
2.00 · 28.6%
Mg
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0229
eV/atom
Formation energy
-0.0075
eV/atom
Corrected total energy
-29.3337
eV
Raw total energy
-29.3337
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0067
eV
DOS at Fermi level
9.9486
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB2C4_1994_spg12

Decomposition

TbHoMg Tb2Ho Tb2Mg

Computed at

2025-04-18 16:37:55

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: agm017692165).

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 agm017692165
data_agm017692165
_cell_length_a     17.00514
_cell_length_b     17.00514
_cell_length_c     17.00514
_cell_angle_alpha  167.98475
_cell_angle_beta   167.98475
_cell_angle_gamma  17.02355
_cell_volume       213.08780
_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 0.06580 0.06580 0.00000 1.00000
  Tb2 Tb 0.93420 0.93420 0.00000 1.00000
  Tb3 Tb 0.21288 0.21288 0.00000 1.00000
  Tb4 Tb 0.78712 0.78712 0.00000 1.00000
  Ho1 Ho 0.36156 0.36156 0.00000 1.00000
  Ho2 Ho 0.63844 0.63844 0.00000 1.00000
  Mg1 Mg 0.50000 0.50000 0.00000 1.00000
Get direct link