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TbY2TmSb4

Alexandria ALEX

Alex-ID: agm039742909 · Space group: Imma (#74)

Basic Information

Formula
TbY2TmSb4
Alex-ID
agm039742909
Elements
4
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
475.68
ų
Cell a
8.7623
Å
Cell b
8.7623
Å
Cell c
8.7623
Å
α angle
120.06
°
β angle
119.95
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbY2TmSb4
Tb
2.00 · 12.5%
Y
4.00 · 25.0%
Tm
2.00 · 12.5%
Sb
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0059
eV/atom
Formation energy
-1.1357
eV/atom
Corrected total energy
-95.2109
eV
Raw total energy
-95.2109
eV

Electronic Structure

Indirect band gap
0.0021
eV
Direct band gap
0.0021
eV
DOS at Fermi level
2.6701
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_272_spg15

Decomposition

TbY3Sb4 YTm3Sb4 Tb3YSb4

Computed at

2025-01-16 23:52:21

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: agm039742909).

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 agm039742909
data_agm039742909
_cell_length_a     8.76231
_cell_length_b     8.76231
_cell_length_c     8.76231
_cell_angle_alpha  120.05659
_cell_angle_beta   119.95035
_cell_angle_gamma  89.99401
_cell_volume       475.68290
_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 0.50000 1.00000
  Tb2 Tb 0.00000 0.50000 0.00000 1.00000
  Y1 Y 0.50000 0.50000 0.50000 1.00000
  Y2 Y 0.50000 0.00000 0.00000 1.00000
  Y3 Y 0.00000 0.00000 0.00000 1.00000
  Y4 Y 0.50000 0.00000 0.50000 1.00000
  Tm1 Tm 0.50000 0.50000 0.00000 1.00000
  Tm2 Tm 0.00000 0.50000 0.50000 1.00000
  Sb1 Sb 0.75086 0.25130 0.49956 1.00000
  Sb2 Sb 0.25173 0.25130 0.00044 1.00000
  Sb3 Sb 0.74827 0.74870 0.99956 1.00000
  Sb4 Sb 0.24914 0.74870 0.50044 1.00000
  Sb5 Sb 0.25021 0.25285 0.50264 1.00000
  Sb6 Sb 0.25021 0.74757 0.99736 1.00000
  Sb7 Sb 0.74979 0.25243 0.00264 1.00000
  Sb8 Sb 0.74979 0.74715 0.49736 1.00000
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