Navigation

HEAS Data Platform · Materials Science Database

Y7(TmSb2)3

Alexandria ALEX

Alex-ID: agm078996926 · Space group: Amm2 (#38)

Basic Information

Formula
Y7(TmSb2)3
Alex-ID
agm078996926
Elements
3
Sites
16
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
437.65
ų
Cell a
8.9550
Å
Cell b
8.9550
Å
Cell c
6.3019
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y7(TmSb2)3
Y
7.00 · 43.8%
Tm
3.00 · 18.8%
Sb
6.00 · 37.5%

Energy & Stability

Energy above hull
0.0146
eV/atom
Formation energy
-0.9247
eV/atom
Corrected total energy
-98.1858
eV
Raw total energy
-98.1858
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0096
eV
DOS at Fermi level
15.1172
Total magnetisation
1.2688
μB

Additional Information

Prototype ID

A3B6C7_8_spg38

Decomposition

Y3Tm2Sb3 Y5Sb3

Computed at

2025-03-07 21:45:56

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: agm078996926).

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 agm078996926
data_agm078996926
_cell_length_a     8.95501
_cell_length_b     8.95501
_cell_length_c     6.30193
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00264
_cell_volume       437.64777
_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 0.34045 0.67374 0.74995 1.00000
  Y2 Y 0.67374 0.34045 0.25005 1.00000
  Y3 Y 0.34045 0.67374 0.25005 1.00000
  Y4 Y 0.67374 0.34045 0.74995 1.00000
  Y5 Y 0.00732 0.25442 0.00000 1.00000
  Y6 Y 0.25442 0.00732 0.00000 1.00000
  Y7 Y 0.25452 0.25452 0.50000 1.00000
  Tm1 Tm 0.76184 0.00730 0.50000 1.00000
  Tm2 Tm 0.00730 0.76184 0.50000 1.00000
  Tm3 Tm 0.76225 0.76225 0.00000 1.00000
  Sb1 Sb 0.00608 0.39575 0.50000 1.00000
  Sb2 Sb 0.39575 0.00608 0.50000 1.00000
  Sb3 Sb 0.61938 0.00600 0.00000 1.00000
  Sb4 Sb 0.00600 0.61938 0.00000 1.00000
  Sb5 Sb 0.62125 0.62125 0.50000 1.00000
  Sb6 Sb 0.39767 0.39767 0.00000 1.00000
Get direct link