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Tb3MgTc

Alexandria ALEX

Alex-ID: agm005802671 · Space group: P2_1/m (#11)

Basic Information

Formula
Tb3MgTc
Alex-ID
agm005802671
Elements
3
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
265.84
ų
Cell a
5.5573
Å
Cell b
6.6311
Å
Cell c
7.4270
Å
α angle
90.00
°
β angle
103.76
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3MgTc
Tb
6.00 · 60.0%
Mg
2.00 · 20.0%
Tc
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0807
eV/atom
Formation energy
-0.0149
eV/atom
Corrected total energy
-51.8639
eV
Raw total energy
-51.8639
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0183
eV
DOS at Fermi level
5.4942
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_4879_spg12

Decomposition

Tb3Tc TbMg TbTc2

Computed at

2023-07-04 17:29:55.772473

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: agm005802671).

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 agm005802671
data_agm005802671
_cell_length_a     5.55731
_cell_length_b     6.63113
_cell_length_c     7.42698
_cell_angle_alpha  90.00000
_cell_angle_beta   103.75669
_cell_angle_gamma  90.00000
_cell_volume       265.84220
_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 0.96355 0.49908 0.27130 1.00000
  Tb2 Tb 0.03645 0.50092 0.72870 1.00000
  Tb3 Tb 0.96355 0.00092 0.27130 1.00000
  Tb4 Tb 0.03645 0.99908 0.72870 1.00000
  Tb5 Tb 0.40591 0.75000 0.10493 1.00000
  Tb6 Tb 0.59409 0.25000 0.89507 1.00000
  Mg1 Mg 0.49987 0.75000 0.58601 1.00000
  Mg2 Mg 0.50013 0.25000 0.41399 1.00000
  Tc1 Tc 0.82295 0.75000 0.95389 1.00000
  Tc2 Tc 0.17705 0.25000 0.04611 1.00000
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