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TbTmMg

Alexandria ALEX

Alex-ID: agm017246213 · Space group: P4mm (#99)

Basic Information

Formula
TbTmMg
Alex-ID
agm017246213
Elements
3
Sites
6
Space group
P4mm (#99)
Crystal system
tetragonal
Volume
170.83
ų
Cell a
3.6284
Å
Cell b
3.6284
Å
Cell c
12.9755
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbTmMg
Tb
2.00 · 33.3%
Tm
2.00 · 33.3%
Mg
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0295
eV/atom
Formation energy
-0.0331
eV/atom
Corrected total energy
-21.5957
eV
Raw total energy
-21.5957
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0111
eV
DOS at Fermi level
8.3107
Total magnetisation
-0.0121
μB

Additional Information

Prototype ID

ABC_2363_spg6

Decomposition

TbTmMg

Computed at

2025-04-15 19:48:39

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: agm017246213).

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 agm017246213
data_agm017246213
_cell_length_a     3.62843
_cell_length_b     3.62843
_cell_length_c     12.97546
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       170.82843
_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 0.50000 0.50000 0.30592 1.00000
  Tb2 Tb 0.50000 0.50000 0.98669 1.00000
  Tm1 Tm 0.00000 0.00000 0.80173 1.00000
  Tm2 Tm 0.50000 0.50000 0.61909 1.00000
  Mg1 Mg 0.00000 0.00000 0.14831 1.00000
  Mg2 Mg 0.00000 0.00000 0.46290 1.00000
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