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TbY2TmIn4

Alexandria ALEX

Alex-ID: agm022005174 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
TbY2TmIn4
Alex-ID
agm022005174
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
212.19
ų
Cell a
9.1916
Å
Cell b
9.1916
Å
Cell c
9.1916
Å
α angle
33.63
°
β angle
33.63
°
γ angle
33.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbY2TmIn4
Tb
1.00 · 12.5%
Y
2.00 · 25.0%
Tm
1.00 · 12.5%
In
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0026
eV/atom
Formation energy
-0.4577
eV/atom
Corrected total energy
-36.7702
eV
Raw total energy
-36.7702
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.1090
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_43_spg5

Decomposition

TbY5In6 Tb5YIn6 TbTm2In3

Computed at

2024-11-09 07:03:10.368328

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: agm022005174).

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 agm022005174
data_agm022005174
_cell_length_a     9.19162
_cell_length_b     9.19162
_cell_length_c     9.19162
_cell_angle_alpha  33.62983
_cell_angle_beta   33.62983
_cell_angle_gamma  33.62983
_cell_volume       212.18604
_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
  Y1 Y 0.75036 0.75036 0.75036 1.00000
  Y2 Y 0.24964 0.24964 0.24964 1.00000
  Tm1 Tm 0.50000 0.50000 0.50000 1.00000
  In1 In 0.12560 0.12560 0.12560 1.00000
  In2 In 0.37568 0.37568 0.37568 1.00000
  In3 In 0.87440 0.87440 0.87440 1.00000
  In4 In 0.62432 0.62432 0.62432 1.00000
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