Navigation

HEAS Data Platform · Materials Science Database

TbHoMg

Alexandria ALEX

Alex-ID: agm017240816 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
TbHoMg
Alex-ID
agm017240816
Elements
3
Sites
6
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
172.77
ų
Cell a
8.7860
Å
Cell b
8.7860
Å
Cell c
5.4718
Å
α angle
90.00
°
β angle
90.00
°
γ angle
155.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbHoMg
Tb
2.00 · 33.3%
Ho
2.00 · 33.3%
Mg
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.0643
eV/atom
Corrected total energy
-21.9968
eV
Raw total energy
-21.9968
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0657
eV
DOS at Fermi level
6.6731
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABC_56_spg63

Decomposition

TbHoMg

Computed at

2025-03-01 07:59:40

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: agm017240816).

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 agm017240816
data_agm017240816
_cell_length_a     8.78597
_cell_length_b     8.78597
_cell_length_c     5.47178
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  155.85577
_cell_volume       172.77005
_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 0.90673 0.09327 0.75000 1.00000
  Tb2 Tb 0.09327 0.90673 0.25000 1.00000
  Ho1 Ho 0.77339 0.22661 0.25000 1.00000
  Ho2 Ho 0.22661 0.77339 0.75000 1.00000
  Mg1 Mg 0.43408 0.56592 0.25000 1.00000
  Mg2 Mg 0.56592 0.43408 0.75000 1.00000
Get direct link