Navigation

HEAS Data Platform · Materials Science Database

Tb4TmMg7

Alexandria ALEX

Alex-ID: agm003668876 · Space group: C2/m (#12)

Basic Information

Formula
Tb4TmMg7
Alex-ID
agm003668876
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
337.39
ų
Cell a
5.6491
Å
Cell b
10.8534
Å
Cell c
6.3758
Å
α angle
87.20
°
β angle
63.70
°
γ angle
74.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb4TmMg7
Tb
4.00 · 33.3%
Tm
1.00 · 8.3%
Mg
7.00 · 58.3%

Energy & Stability

Energy above hull
0.2348
eV/atom
Formation energy
0.1531
eV/atom
Corrected total energy
-32.3256
eV
Raw total energy
-32.3256
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.1243
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C7_88_spg12

Decomposition

TbTmMg2 TbMg3 TbMg

Computed at

2022-04-20 11:26:22.455792

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: agm003668876).

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 agm003668876
data_agm003668876
_cell_length_a     5.64912
_cell_length_b     10.85338
_cell_length_c     6.37579
_cell_angle_alpha  87.19864
_cell_angle_beta   63.70368
_cell_angle_gamma  74.91528
_cell_volume       337.38523
_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 0.61770 0.22031 0.54429 1.00000
  Tb2 Tb 0.38230 0.77969 0.45571 1.00000
  Tb3 Tb 0.76239 0.67085 0.80436 1.00000
  Tb4 Tb 0.23761 0.32915 0.19564 1.00000
  Tm1 Tm 0.00000 0.00000 0.00000 1.00000
  Mg1 Mg 0.77998 0.92263 0.51742 1.00000
  Mg2 Mg 0.22002 0.07737 0.48258 1.00000
  Mg3 Mg 0.07104 0.68314 0.17478 1.00000
  Mg4 Mg 0.92896 0.31686 0.82522 1.00000
  Mg5 Mg 0.37046 0.50321 0.75588 1.00000
  Mg6 Mg 0.50000 0.00000 0.00000 1.00000
  Mg7 Mg 0.62954 0.49679 0.24412 1.00000
Get direct link