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Tb3(YSb)4

Alexandria ALEX

Alex-ID: agm003377720 · Space group: Immm (#71)

Basic Information

Formula
Tb3(YSb)4
Alex-ID
agm003377720
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
321.79
ų
Cell a
4.0663
Å
Cell b
9.1887
Å
Cell c
9.9706
Å
α angle
117.44
°
β angle
101.77
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3(YSb)4
Tb
3.00 · 27.3%
Y
4.00 · 36.4%
Sb
4.00 · 36.4%

Energy & Stability

Energy above hull
0.1359
eV/atom
Formation energy
-0.7916
eV/atom
Corrected total energy
-64.9463
eV
Raw total energy
-64.9463
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0008
eV
DOS at Fermi level
12.0750
Total magnetisation
0.0275
μB

Additional Information

Prototype ID

A3B4C4_84_spg71

Decomposition

Tb2(YSb)3 Tb

Computed at

2022-02-09 07:49:03.901111

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: agm003377720).

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 agm003377720
data_agm003377720
_cell_length_a     4.06630
_cell_length_b     9.18869
_cell_length_c     9.97063
_cell_angle_alpha  117.43793
_cell_angle_beta   101.76591
_cell_angle_gamma  90.00000
_cell_volume       321.78960
_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 0.10033 0.10033 0.20066 1.00000
  Tb2 Tb 0.89967 0.89967 0.79934 1.00000
  Tb3 Tb 0.00000 0.50000 0.00000 1.00000
  Y1 Y 0.33111 0.14648 0.66222 1.00000
  Y2 Y 0.66889 0.48426 0.33778 1.00000
  Y3 Y 0.66889 0.85352 0.33778 1.00000
  Y4 Y 0.33111 0.51574 0.66222 1.00000
  Sb1 Sb 0.26344 0.76344 0.52688 1.00000
  Sb2 Sb 0.73656 0.23656 0.47312 1.00000
  Sb3 Sb 0.50000 0.79280 0.00000 1.00000
  Sb4 Sb 0.50000 0.20720 1.00000 1.00000
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