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Tb4MgIn2

Alexandria ALEX

Alex-ID: agm006017937 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Tb4MgIn2
Alex-ID
agm006017937
Elements
3
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
203.77
ų
Cell a
5.2773
Å
Cell b
5.2773
Å
Cell c
8.9813
Å
α angle
72.91
°
β angle
72.91
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb4MgIn2
Tb
4.00 · 57.1%
Mg
1.00 · 14.3%
In
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0931
eV/atom
Formation energy
-0.2383
eV/atom
Corrected total energy
-27.3312
eV
Raw total energy
-27.3312
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0033
eV
DOS at Fermi level
6.3927
Total magnetisation
0.0006
μB

Additional Information

Prototype ID

AB2C4_118_spg166

Decomposition

Tb2In Tb2MgIn

Computed at

2023-10-13 19:22:15

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: agm006017937).

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 agm006017937
data_agm006017937
_cell_length_a     5.27732
_cell_length_b     5.27732
_cell_length_c     8.98135
_cell_angle_alpha  72.91481
_cell_angle_beta   72.91480
_cell_angle_gamma  59.99998
_cell_volume       203.77444
_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 0.86922 0.86922 0.39233 1.00000
  Tb2 Tb 0.13078 0.13078 0.60767 1.00000
  Tb3 Tb 0.61562 0.61562 0.15315 1.00000
  Tb4 Tb 0.38438 0.38438 0.84685 1.00000
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
  In1 In 0.74440 0.74440 0.76679 1.00000
  In2 In 0.25560 0.25560 0.23321 1.00000
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