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TbHo3Mg

Alexandria ALEX

Alex-ID: agm005757057 · Space group: C2/m (#12)

Basic Information

Formula
TbHo3Mg
Alex-ID
agm005757057
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
298.16
ų
Cell a
3.6196
Å
Cell b
6.6330
Å
Cell c
12.9307
Å
α angle
86.78
°
β angle
90.00
°
γ angle
74.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbHo3Mg
Tb
2.00 · 20.0%
Ho
6.00 · 60.0%
Mg
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0238
eV/atom
Formation energy
-0.0157
eV/atom
Corrected total energy
-40.0817
eV
Raw total energy
-40.0817
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0193
eV
DOS at Fermi level
13.8365
Total magnetisation
-0.0006
μB

Additional Information

Prototype ID

ABC3_4938_spg12

Decomposition

TbHo8 TbHoMg Ho2Mg

Computed at

2023-07-04 17:39:27.707825

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: agm005757057).

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 agm005757057
data_agm005757057
_cell_length_a     3.61957
_cell_length_b     6.63302
_cell_length_c     12.93070
_cell_angle_alpha  86.78058
_cell_angle_beta   90.00478
_cell_angle_gamma  74.16258
_cell_volume       298.15503
_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 0.23447 0.53111 0.76492 1.00000
  Tb2 Tb 0.76553 0.46889 0.23508 1.00000
  Ho1 Ho 0.15125 0.69756 0.43478 1.00000
  Ho2 Ho 0.36643 0.26731 0.02146 1.00000
  Ho3 Ho 0.03417 0.93123 0.18809 1.00000
  Ho4 Ho 0.84875 0.30244 0.56522 1.00000
  Ho5 Ho 0.96583 0.06877 0.81191 1.00000
  Ho6 Ho 0.63357 0.73269 0.97854 1.00000
  Mg1 Mg 0.56311 0.87407 0.62164 1.00000
  Mg2 Mg 0.43689 0.12593 0.37836 1.00000
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