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TbCe2(MgSn)2

Alexandria ALEX

Alex-ID: agm004550106 · Space group: R-3m (#166)

Basic Information

Formula
TbCe2(MgSn)2
Alex-ID
agm004550106
Elements
4
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
181.95
ų
Cell a
4.8193
Å
Cell b
4.8193
Å
Cell c
9.4643
Å
α angle
75.25
°
β angle
75.25
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbCe2(MgSn)2
Tb
1.00 · 14.3%
Ce
2.00 · 28.6%
Mg
2.00 · 28.6%
Sn
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1813
eV/atom
Formation energy
-0.2909
eV/atom
Corrected total energy
-29.7312
eV
Raw total energy
-29.7312
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0020
eV
DOS at Fermi level
13.2250
Total magnetisation
2.8147
μB

Additional Information

Prototype ID

AB2C2D2_139_spg166

Decomposition

TbMgSn Ce3Sn CeMgSn CeMg3

Computed at

2022-06-23 12:22:21.898310

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: agm004550106).

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 agm004550106
data_agm004550106
_cell_length_a     4.81933
_cell_length_b     4.81933
_cell_length_c     9.46426
_cell_angle_alpha  75.24971
_cell_angle_beta   75.24971
_cell_angle_gamma  60.00000
_cell_volume       181.95371
_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 0.00000 0.00000 0.00000 1.00000
  Ce1 Ce 0.14241 0.14241 0.57277 1.00000
  Ce2 Ce 0.85759 0.85759 0.42723 1.00000
  Mg1 Mg 0.58934 0.58934 0.23198 1.00000
  Mg2 Mg 0.41066 0.41066 0.76802 1.00000
  Sn1 Sn 0.73109 0.73109 0.80674 1.00000
  Sn2 Sn 0.26891 0.26891 0.19326 1.00000
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