Navigation

HEAS Data Platform · Materials Science Database

Tb7TmMg4

Alexandria ALEX

Alex-ID: agm003668877 · Space group: C2/m (#12)

Basic Information

Formula
Tb7TmMg4
Alex-ID
agm003668877
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
356.46
ų
Cell a
5.7436
Å
Cell b
9.0610
Å
Cell c
8.0742
Å
α angle
68.29
°
β angle
69.17
°
γ angle
71.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb7TmMg4
Tb
7.00 · 58.3%
Tm
1.00 · 8.3%
Mg
4.00 · 33.3%

Energy & Stability

Energy above hull
0.2312
eV/atom
Formation energy
0.1683
eV/atom
Corrected total energy
-41.2567
eV
Raw total energy
-41.2567
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0048
eV
DOS at Fermi level
14.7238
Total magnetisation
0.2742
μB

Additional Information

Prototype ID

AB4C7_86_spg12

Decomposition

TbTmMg Tb2Mg

Computed at

2022-04-20 10:55:37.142594

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: agm003668877).

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 agm003668877
data_agm003668877
_cell_length_a     5.74356
_cell_length_b     9.06105
_cell_length_c     8.07423
_cell_angle_alpha  68.29145
_cell_angle_beta   69.16532
_cell_angle_gamma  71.52220
_cell_volume       356.46243
_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 0.79962 0.87767 0.52308 1.00000
  Tb2 Tb 0.20038 0.12233 0.47692 1.00000
  Tb3 Tb 0.08007 0.57585 0.26400 1.00000
  Tb4 Tb 0.91993 0.42415 0.73600 1.00000
  Tb5 Tb 0.25031 0.71285 0.78653 1.00000
  Tb6 Tb 0.50000 0.00000 0.00000 1.00000
  Tb7 Tb 0.74969 0.28715 0.21347 1.00000
  Tm1 Tm 0.00000 0.00000 0.00000 1.00000
  Mg1 Mg 0.54152 0.30265 0.61430 1.00000
  Mg2 Mg 0.45848 0.69735 0.38570 1.00000
  Mg3 Mg 0.67485 0.65430 0.99600 1.00000
  Mg4 Mg 0.32515 0.34570 0.00400 1.00000
Get direct link