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Tb4MgTlIn2

Alexandria ALEX

Alex-ID: agm017287791 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Tb4MgTlIn2
Alex-ID
agm017287791
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
216.18
ų
Cell a
9.2821
Å
Cell b
9.2821
Å
Cell c
9.2821
Å
α angle
33.43
°
β angle
33.43
°
γ angle
33.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb4MgTlIn2
Tb
4.00 · 50.0%
Mg
1.00 · 12.5%
Tl
1.00 · 12.5%
In
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0072
eV/atom
Formation energy
-0.3652
eV/atom
Corrected total energy
-30.9509
eV
Raw total energy
-30.9508
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.1239
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_43_spg5

Decomposition

Tb6MgIn5 Tb2In Tb5Tl3 TbMgTl

Computed at

2024-12-11 01:56:46

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: agm017287791).

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 agm017287791
data_agm017287791
_cell_length_a     9.28209
_cell_length_b     9.28209
_cell_length_c     9.28209
_cell_angle_alpha  33.43264
_cell_angle_beta   33.43264
_cell_angle_gamma  33.43264
_cell_volume       216.18475
_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 0.87684 0.87684 0.87684 1.00000
  Tb2 Tb 0.62611 0.62611 0.62611 1.00000
  Tb3 Tb 0.12316 0.12316 0.12316 1.00000
  Tb4 Tb 0.37389 0.37389 0.37389 1.00000
  Mg1 Mg 0.50000 0.50000 0.50000 1.00000
  Tl1 Tl 0.00000 0.00000 0.00000 1.00000
  In1 In 0.24463 0.24463 0.24463 1.00000
  In2 In 0.75537 0.75537 0.75537 1.00000
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