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Y(TmSb)3

Alexandria ALEX

Alex-ID: agm005969978 · Space group: P2_13 (#198)

Alexandria Database API

Basic Information

Formula
Y(TmSb)3
Alex-ID
agm005969978
Elements
3
Sites
28
Space group
P2_13 (#198)
Crystal system
cubic
Volume
756.87
ų
Cell a
9.1133
Å
Cell b
9.1133
Å
Cell c
9.1133
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y(TmSb)3
Y
4.00 · 14.3%
Tm
12.00 · 42.9%
Sb
12.00 · 42.9%

Energy & Stability

Energy above hull
0.0337
eV/atom
Formation energy
-0.9450
eV/atom
Corrected total energy
-155.4384
eV
Raw total energy
-155.4384
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
26.7311
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

AB3C3_75_spg198

Decomposition

Y3TmSb4 Tm5Sb3 YTm3Sb4

Computed at

2023-08-07 00:14:04.644112

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: agm005969978).

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 agm005969978
data_agm005969978
_cell_length_a     9.11326
_cell_length_b     9.11326
_cell_length_c     9.11326
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       756.86896
_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
  Y1 Y 0.07172 0.57172 0.92828 1.00000
  Y2 Y 0.92828 0.07172 0.57172 1.00000
  Y3 Y 0.42828 0.42828 0.42828 1.00000
  Y4 Y 0.57172 0.92828 0.07172 1.00000
  Tm1 Tm 0.82180 0.32180 0.17820 1.00000
  Tm2 Tm 0.92517 0.92517 0.92517 1.00000
  Tm3 Tm 0.82310 0.67690 0.32310 1.00000
  Tm4 Tm 0.17820 0.82180 0.32180 1.00000
  Tm5 Tm 0.17690 0.17690 0.17690 1.00000
  Tm6 Tm 0.32310 0.82310 0.67690 1.00000
  Tm7 Tm 0.07483 0.42517 0.57483 1.00000
  Tm8 Tm 0.32180 0.17820 0.82180 1.00000
  Tm9 Tm 0.67690 0.32310 0.82310 1.00000
  Tm10 Tm 0.67820 0.67820 0.67820 1.00000
  Tm11 Tm 0.57483 0.07483 0.42517 1.00000
  Tm12 Tm 0.42517 0.57483 0.07483 1.00000
  Sb1 Sb 0.74710 0.62369 0.00108 1.00000
  Sb2 Sb 0.87631 0.99892 0.24710 1.00000
  Sb3 Sb 0.00108 0.74710 0.62369 1.00000
  Sb4 Sb 0.12369 0.49892 0.25290 1.00000
  Sb5 Sb 0.25290 0.12369 0.49892 1.00000
  Sb6 Sb 0.24710 0.87631 0.99892 1.00000
  Sb7 Sb 0.99892 0.24710 0.87631 1.00000
  Sb8 Sb 0.37631 0.50108 0.75290 1.00000
  Sb9 Sb 0.49892 0.25290 0.12369 1.00000
  Sb10 Sb 0.62369 0.00108 0.74710 1.00000
  Sb11 Sb 0.75290 0.37631 0.50108 1.00000
  Sb12 Sb 0.50108 0.75290 0.37631 1.00000
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