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Tb2Mg15Cd2

Alexandria ALEX

Alex-ID: agm005548754 · Space group: R-3m (#166)

Basic Information

Formula
Tb2Mg15Cd2
Alex-ID
agm005548754
Elements
3
Sites
19
Space group
R-3m (#166)
Crystal system
trigonal
Volume
451.23
ų
Cell a
7.7392
Å
Cell b
7.7392
Å
Cell c
7.7392
Å
α angle
82.02
°
β angle
82.02
°
γ angle
82.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Mg15Cd2
Tb
2.00 · 10.5%
Mg
15.00 · 78.9%
Cd
2.00 · 10.5%

Energy & Stability

Energy above hull
0.0395
eV/atom
Formation energy
-0.0459
eV/atom
Corrected total energy
-35.9025
eV
Raw total energy
-35.9025
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.6960
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C15_1_spg166

Decomposition

Tb2(MgCd)3 TbMg3 Mg

Computed at

2023-06-02 03:30:34.983876

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: agm005548754).

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 agm005548754
data_agm005548754
_cell_length_a     7.73923
_cell_length_b     7.73923
_cell_length_c     7.73923
_cell_angle_alpha  82.02164
_cell_angle_beta   82.02164
_cell_angle_gamma  82.02163
_cell_volume       451.22629
_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 0.32455 0.32455 0.32455 1.00000
  Tb2 Tb 0.67545 0.67545 0.67545 1.00000
  Mg1 Mg 0.50000 0.00000 0.00000 1.00000
  Mg2 Mg 0.00000 0.00000 0.50000 1.00000
  Mg3 Mg 0.00000 0.50000 0.00000 1.00000
  Mg4 Mg 0.00000 0.69626 0.30374 1.00000
  Mg5 Mg 0.69626 0.30374 1.00000 1.00000
  Mg6 Mg 0.30374 0.00000 0.69626 1.00000
  Mg7 Mg 0.30374 0.69626 0.00000 1.00000
  Mg8 Mg 0.69626 1.00000 0.30374 1.00000
  Mg9 Mg 1.00000 0.30374 0.69626 1.00000
  Mg10 Mg 0.15986 0.64725 0.64725 1.00000
  Mg11 Mg 0.64725 0.64725 0.15986 1.00000
  Mg12 Mg 0.64725 0.15986 0.64725 1.00000
  Mg13 Mg 0.84014 0.35275 0.35275 1.00000
  Mg14 Mg 0.35275 0.35275 0.84014 1.00000
  Mg15 Mg 0.35275 0.84014 0.35275 1.00000
  Cd1 Cd 0.10003 0.10003 0.10003 1.00000
  Cd2 Cd 0.89997 0.89997 0.89997 1.00000
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